data_A1JTC
# 
_chem_comp.id                                    A1JTC 
_chem_comp.name                                  "(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[2-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C58 H82 N8 O14 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "homoPROTAC CM11" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-29 
_chem_comp.pdbx_modified_date                    2025-11-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1179.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JTC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9T32 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1JTC O2   O1  O 0 1 N N N N N N 219.648 220.418 206.318 3.432   5.252  -1.661 O2   A1JTC 1   
A1JTC C3   C1  C 0 1 N N N N N N 218.800 221.502 205.951 4.303   6.385  -1.700 C3   A1JTC 2   
A1JTC C4   C2  C 0 1 N N N N N N 220.694 220.760 207.218 2.162   5.474  -2.276 C4   A1JTC 3   
A1JTC C5   C3  C 0 1 N N N N N N 221.736 221.689 206.577 1.318   4.202  -2.176 C5   A1JTC 4   
A1JTC C6   C4  C 0 1 N N N N N N 224.051 222.137 206.556 0.243   2.753  -0.598 C6   A1JTC 5   
A1JTC C7   C5  C 0 1 N N N N N N 225.376 221.756 207.239 -0.001  2.558  0.900  C7   A1JTC 6   
A1JTC C8   C6  C 0 1 N N N N N N 225.674 223.840 208.490 -1.082  3.551  2.795  C8   A1JTC 7   
A1JTC C10  C7  C 0 1 N N N N N N 216.393 219.847 203.655 7.549   4.617  -1.212 C10  A1JTC 8   
A1JTC CAA  C8  C 0 1 N N N N N N 228.648 223.245 202.734 -7.315  4.168  1.964  CAA  A1JTC 9   
A1JTC CAV  C9  C 0 1 N N N N N N 228.660 224.067 201.445 -7.923  2.909  2.529  CAV  A1JTC 10  
A1JTC OAF  O2  O 0 1 N N N N N N 228.615 225.297 201.444 -7.341  2.290  3.395  OAF  A1JTC 11  
A1JTC NAT  N1  N 0 1 N N N N N N 228.697 223.358 200.318 -9.113  2.472  2.072  NAT  A1JTC 12  
A1JTC CZE  C10 C 0 1 N N S N N N 228.437 223.858 198.972 -9.704  1.249  2.621  CZE  A1JTC 13  
A1JTC CZG  C11 C 0 1 N N N N N N 229.002 222.809 197.931 -10.482 1.585  3.895  CZG  A1JTC 14  
A1JTC CZD  C12 C 0 1 N N N N N N 230.543 222.744 198.052 -11.538 2.647  3.582  CZD  A1JTC 15  
A1JTC CWE  C13 C 0 1 N N N N N N 228.680 223.114 196.451 -11.168 0.324  4.422  CWE  A1JTC 16  
A1JTC CZC  C14 C 0 1 N N N N N N 228.484 221.377 198.194 -9.517  2.122  4.955  CZC  A1JTC 17  
A1JTC CZX  C15 C 0 1 N N N N N N 226.917 224.195 198.824 -10.639 0.643  1.607  CZX  A1JTC 18  
A1JTC OZH  O3  O 0 1 N N N N N N 226.092 223.414 199.312 -11.238 1.359  0.832  OZH  A1JTC 19  
A1JTC NZ   N2  N 0 1 N N N N N N 226.513 225.325 198.174 -10.810 -0.693 1.561  NZ   A1JTC 20  
A1JTC CZ2  C16 C 0 1 N N N N N N 227.392 226.338 197.538 -10.076 -1.681 2.371  CZ2  A1JTC 21  
A1JTC CGZ  C17 C 0 1 N N R N N N 226.476 227.559 197.238 -10.153 -2.997 1.557  CGZ  A1JTC 22  
A1JTC OZ1  O4  O 0 1 N N N N N N 226.307 228.373 198.378 -9.171  -3.016 0.519  OZ1  A1JTC 23  
A1JTC CZB  C18 C 0 1 N N N N N N 225.143 226.899 196.987 -11.585 -2.914 0.966  CZB  A1JTC 24  
A1JTC CZA  C19 C 0 1 N N S N N N 225.082 225.693 197.959 -11.764 -1.405 0.698  CZA  A1JTC 25  
A1JTC CZ1  C20 C 0 1 N N N N N N 224.129 224.627 197.335 -13.175 -0.990 1.030  CZ1  A1JTC 26  
A1JTC OW1  O5  O 0 1 N N N N N N 224.505 223.833 196.469 -13.376 -0.166 1.897  OW1  A1JTC 27  
A1JTC NZS  N3  N 0 1 N N N N N N 222.843 224.732 197.698 -14.212 -1.533 0.363  NZS  A1JTC 28  
A1JTC CZO  C21 C 0 1 N N N N N N 221.719 224.009 197.120 -15.583 -1.129 0.685  CZO  A1JTC 29  
A1JTC CZY  C22 C 0 1 Y N N N N N 221.265 224.496 195.725 -16.548 -1.879 -0.197 CZY  A1JTC 30  
A1JTC CZK  C23 C 0 1 Y N N N N N 221.479 225.823 195.318 -17.055 -3.098 0.216  CZK  A1JTC 31  
A1JTC CZM  C24 C 0 1 Y N N N N N 221.017 226.254 194.081 -17.939 -3.788 -0.586 CZM  A1JTC 32  
A1JTC CZJ  C25 C 0 1 Y N N N N N 220.629 223.616 194.857 -16.927 -1.342 -1.415 CZJ  A1JTC 33  
A1JTC CZL  C26 C 0 1 Y N N N N N 220.190 224.049 193.603 -17.811 -2.023 -2.227 CZL  A1JTC 34  
A1JTC CXA  C27 C 0 1 Y N N N N N 220.332 225.388 193.231 -18.321 -3.255 -1.818 CXA  A1JTC 35  
A1JTC CXB  C28 C 0 1 Y N N N N N 219.738 225.902 191.947 -19.269 -3.990 -2.684 CXB  A1JTC 36  
A1JTC SXU  S1  S 0 1 Y N N N N N 220.499 227.229 191.096 -20.788 -4.722 -2.173 SXU  A1JTC 37  
A1JTC CXN  C29 C 0 1 Y N N N N N 219.227 227.144 189.942 -21.077 -5.259 -3.770 CXN  A1JTC 38  
A1JTC NXR  N4  N 0 1 Y N N N N N 218.314 226.220 190.140 -20.111 -4.900 -4.547 NXR  A1JTC 39  
A1JTC CXZ  C30 C 0 1 Y N N N N N 218.551 225.575 191.279 -19.126 -4.216 -4.007 CXZ  A1JTC 40  
A1JTC CWB  C31 C 0 1 N N N N N N 217.449 224.621 191.698 -17.937 -3.733 -4.796 CWB  A1JTC 41  
A1JTC OX1  O6  O 0 1 N N N N N N 228.793 224.082 203.871 -6.063  4.421  2.605  OX1  A1JTC 42  
A1JTC CX1  C32 C 0 1 N N N N N N 228.368 223.420 205.050 -5.400  5.598  2.139  CX1  A1JTC 43  
A1JTC CX2  C33 C 0 1 N N N N N N 228.612 224.331 206.257 -4.078  5.769  2.890  CX2  A1JTC 44  
A1JTC CBE  C34 C 0 1 N N S N N N 216.761 220.028 199.812 9.952   1.975  -2.590 CBE  A1JTC 45  
A1JTC CBG  C35 C 0 1 N N N N N N 216.163 221.257 199.006 10.727  2.629  -3.735 CBG  A1JTC 46  
A1JTC CAD  C36 C 0 1 N N N N N N 214.635 221.349 199.268 11.778  3.581  -3.161 CAD  A1JTC 47  
A1JTC CAE  C37 C 0 1 N N N N N N 216.316 221.129 197.483 11.419  1.546  -4.566 CAE  A1JTC 48  
A1JTC CAC  C38 C 0 1 N N N N N N 216.786 222.602 199.440 9.759   3.413  -4.624 CAC  A1JTC 49  
A1JTC CAX  C39 C 0 1 N N N N N N 218.247 219.705 199.435 10.891  1.135  -1.762 CAX  A1JTC 50  
A1JTC OAH  O7  O 0 1 N N N N N N 219.148 220.340 199.993 11.526  1.644  -0.863 OAH  A1JTC 51  
A1JTC N    N5  N 0 1 N N N N N N 218.533 218.771 198.486 11.024  -0.181 -2.022 N    A1JTC 52  
A1JTC CD2  C40 C 0 1 N N N N N N 217.577 217.862 197.813 10.389  -0.905 -3.138 CD2  A1JTC 53  
A1JTC CG   C41 C 0 1 N N R N N N 218.433 216.645 197.412 10.323  -2.379 -2.666 CG   A1JTC 54  
A1JTC OD1  O8  O 0 1 N N N N N N 218.643 215.788 198.509 9.205   -2.591 -1.802 OD1  A1JTC 55  
A1JTC CB   C42 C 0 1 N N N N N N 219.764 217.268 197.060 11.660  -2.519 -1.892 CB   A1JTC 56  
A1JTC CA   C43 C 0 1 N N S N N N 219.912 218.508 197.981 11.833  -1.130 -1.242 CA   A1JTC 57  
A1JTC C    C44 C 0 1 N N N N N N 220.590 219.662 197.191 13.284  -0.725 -1.276 C    A1JTC 58  
A1JTC O    O9  O 0 1 N N N N N N 219.932 220.569 196.684 13.623  0.269  -1.882 O    A1JTC 59  
A1JTC NAS  N6  N 0 1 N N N N N N 221.917 219.554 197.038 14.206  -1.469 -0.632 NAS  A1JTC 60  
A1JTC CAO  C45 C 0 1 N N N N N N 222.748 220.491 196.271 15.616  -1.076 -0.664 CAO  A1JTC 61  
A1JTC CAY  C46 C 0 1 Y N N N N N 223.445 219.930 195.030 16.432  -2.066 0.127  CAY  A1JTC 62  
A1JTC CAK  C47 C 0 1 Y N N N N N 223.428 218.568 194.701 16.966  -3.177 -0.502 CAK  A1JTC 63  
A1JTC CAM  C48 C 0 1 Y N N N N N 224.143 218.114 193.598 17.713  -4.087 0.217  CAM  A1JTC 64  
A1JTC CAJ  C49 C 0 1 Y N N N N N 224.170 220.824 194.236 16.649  -1.857 1.478  CAJ  A1JTC 65  
A1JTC CAL  C50 C 0 1 Y N N N N N 224.903 220.361 193.158 17.395  -2.759 2.207  CAL  A1JTC 66  
A1JTC CBA  C51 C 0 1 Y N N N N N 224.903 219.004 192.822 17.931  -3.885 1.580  CBA  A1JTC 67  
A1JTC CBB  C52 C 0 1 Y N N N N N 225.740 218.538 191.675 18.732  -4.856 2.356  CBB  A1JTC 68  
A1JTC SAU  S2  S 0 1 Y N N N N N 225.148 217.296 190.594 20.293  -5.524 1.887  SAU  A1JTC 69  
A1JTC CAN  C53 C 0 1 Y N N N N N 226.616 217.448 189.693 20.343  -6.444 3.327  CAN  A1JTC 70  
A1JTC NAR  N7  N 0 1 Y N N N N N 227.469 218.313 190.172 19.284  -6.231 4.034  NAR  A1JTC 71  
A1JTC CAZ  C54 C 0 1 Y N N N N N 227.022 218.920 191.257 18.399  -5.385 3.553  CAZ  A1JTC 72  
A1JTC CAB  C55 C 0 1 N N N N N N 227.975 219.902 191.904 17.120  -5.043 4.273  CAB  A1JTC 73  
A1JTC N1   N8  N 0 1 N N N N N N 216.694 220.303 201.257 9.355   3.014  -1.747 N1   A1JTC 74  
A1JTC C1   C56 C 0 1 N N N N N N 216.517 219.375 202.205 8.163   3.548  -2.078 C1   A1JTC 75  
A1JTC O1   O10 O 0 1 N N N N N N 216.383 218.183 201.942 7.583   3.167  -3.073 O1   A1JTC 76  
A1JTC C2   C57 C 0 1 N N N N N N 217.465 220.955 205.424 5.626   6.035  -1.017 C2   A1JTC 77  
A1JTC O3   O11 O 0 1 N N N N N N 227.838 223.945 207.384 -3.202  4.688  2.564  O3   A1JTC 78  
A1JTC O4   O12 O 0 1 N N N N N N 217.564 220.538 204.068 6.295   5.019  -1.767 O4   A1JTC 79  
A1JTC O5   O13 O 0 1 N N N N N N 222.982 221.483 207.219 1.031   3.927  -0.803 O5   A1JTC 80  
A1JTC O6   O14 O 0 1 N N N N N N 225.617 222.412 208.482 -0.794  3.637  1.398  O6   A1JTC 81  
A1JTC C9   C58 C 0 1 N N N N N N 226.514 224.463 207.360 -1.932  4.752  3.215  C9   A1JTC 82  
A1JTC H7   H1  H 0 1 N N N N N N 219.287 222.098 205.165 4.491   6.663  -2.737 H7   A1JTC 83  
A1JTC H6   H2  H 0 1 N N N N N N 218.614 222.136 206.831 3.835   7.221  -1.179 H6   A1JTC 84  
A1JTC H9   H3  H 0 1 N N N N N N 220.257 221.267 208.091 1.650   6.291  -1.767 H9   A1JTC 85  
A1JTC H8   H4  H 0 1 N N N N N N 221.196 219.837 207.544 2.306   5.733  -3.325 H8   A1JTC 86  
A1JTC H10  H5  H 0 1 N N N N N N 221.829 221.458 205.505 0.384   4.341  -2.721 H10  A1JTC 87  
A1JTC H11  H6  H 0 1 N N N N N N 221.424 222.737 206.701 1.869   3.365  -2.606 H11  A1JTC 88  
A1JTC H12  H7  H 0 1 N N N N N N 224.077 221.824 205.502 0.772   1.886  -0.995 H12  A1JTC 89  
A1JTC H13  H8  H 0 1 N N N N N N 223.908 223.226 206.612 -0.712  2.862  -1.110 H13  A1JTC 90  
A1JTC H15  H9  H 0 1 N N N N N N 225.368 220.671 207.420 -0.525  1.616  1.063  H15  A1JTC 91  
A1JTC H14  H10 H 0 1 N N N N N N 226.199 222.007 206.554 0.955   2.537  1.424  H14  A1JTC 92  
A1JTC H16  H11 H 0 1 N N N N N N 226.104 224.159 209.451 -1.628  2.630  2.997  H16  A1JTC 93  
A1JTC H17  H12 H 0 1 N N N N N N 224.647 224.223 208.403 -0.149  3.552  3.358  H17  A1JTC 94  
A1JTC H20  H13 H 0 1 N N N N N N 215.528 220.521 203.741 7.392   4.225  -0.207 H20  A1JTC 95  
A1JTC H21  H14 H 0 1 N N N N N N 216.243 218.973 204.306 8.218   5.476  -1.166 H21  A1JTC 96  
A1JTC HAA1 H15 H 0 0 N N N N N N 227.694 222.702 202.806 -7.158  4.045  0.893  HAA1 A1JTC 97  
A1JTC HAA2 H16 H 0 0 N N N N N N 229.479 222.524 202.709 -7.989  5.006  2.139  HAA2 A1JTC 98  
A1JTC HN   H17 H 0 1 N N N N N N 228.925 222.388 200.403 -9.579  2.967  1.380  HN   A1JTC 99  
A1JTC HXBE H18 H 0 0 N N N N N N 228.997 224.794 198.828 -8.913  0.537  2.856  HXBE A1JTC 100 
A1JTC HXD3 H19 H 0 0 N N N N N N 230.821 222.528 199.094 -11.049 3.546  3.207  HXD3 A1JTC 101 
A1JTC HXD1 H20 H 0 0 N N N N N N 230.929 221.949 197.397 -12.225 2.265  2.827  HXD1 A1JTC 102 
A1JTC HXD2 H21 H 0 0 N N N N N N 230.975 223.709 197.750 -12.092 2.887  4.490  HXD2 A1JTC 103 
A1JTC HXE3 H22 H 0 0 N N N N N N 227.590 223.170 196.316 -11.805 -0.096 3.644  HXE3 A1JTC 104 
A1JTC HXE1 H23 H 0 0 N N N N N N 229.134 224.075 196.168 -10.412 -0.409 4.707  HXE1 A1JTC 105 
A1JTC HXE2 H24 H 0 0 N N N N N N 229.087 222.314 195.815 -11.775 0.576  5.292  HXE2 A1JTC 106 
A1JTC HXC1 H25 H 0 0 N N N N N N 228.686 221.100 199.239 -10.072 2.362  5.862  HXC1 A1JTC 107 
A1JTC HXC3 H26 H 0 0 N N N N N N 227.401 221.339 198.007 -8.765  1.366  5.178  HXC3 A1JTC 108 
A1JTC HXC2 H27 H 0 0 N N N N N N 228.997 220.673 197.523 -9.029  3.021  4.579  HXC2 A1JTC 109 
A1JTC HX21 H28 H 0 0 N N N N N N 227.822 225.942 196.606 -9.038  -1.373 2.497  HX21 A1JTC 110 
A1JTC HX22 H29 H 0 0 N N N N N N 228.203 226.626 198.223 -10.554 -1.806 3.343  HX22 A1JTC 111 
A1JTC HXG  H30 H 0 1 N N N N N N 226.830 228.112 196.356 -10.047 -3.865 2.207  HXG  A1JTC 112 
A1JTC HZD1 H31 H 0 0 N N N N N N 227.125 228.813 198.578 -8.260  -2.969 0.839  HZD1 A1JTC 113 
A1JTC HY2  H32 H 0 1 N N N N N N 224.322 227.601 197.195 -11.653 -3.484 0.040  HY2  A1JTC 114 
A1JTC HY1  H33 H 0 1 N N N N N N 225.076 226.555 195.944 -12.322 -3.264 1.690  HY1  A1JTC 115 
A1JTC HYZ  H34 H 0 1 N N N N N N 224.648 226.033 198.911 -11.547 -1.186 -0.347 HYZ  A1JTC 116 
A1JTC HZAS H35 H 0 0 N N N N N N 222.635 225.370 198.439 -14.050 -2.192 -0.331 HZAS A1JTC 117 
A1JTC HZO1 H36 H 0 0 N N N N N N 220.865 224.103 197.807 -15.793 -1.358 1.730  HZO1 A1JTC 118 
A1JTC HZO2 H37 H 0 0 N N N N N N 222.005 222.950 197.034 -15.694 -0.058 0.518  HZO2 A1JTC 119 
A1JTC HZAK H38 H 0 0 N N N N N N 222.003 226.509 195.967 -16.758 -3.509 1.169  HZAK A1JTC 120 
A1JTC HZAM H39 H 0 0 N N N N N N 221.191 227.275 193.774 -18.334 -4.740 -0.263 HZAM A1JTC 121 
A1JTC HZAJ H40 H 0 0 N N N N N N 220.473 222.589 195.154 -16.530 -0.388 -1.730 HZAJ A1JTC 122 
A1JTC HZAL H41 H 0 0 N N N N N N 219.739 223.346 192.919 -18.106 -1.603 -3.177 HZAL A1JTC 123 
A1JTC HZAN H42 H 0 0 N N N N N N 219.181 227.816 189.098 -21.944 -5.823 -4.083 HZAN A1JTC 124 
A1JTC HZB2 H43 H 0 0 N N N N N N 216.639 224.647 190.955 -18.106 -2.705 -5.117 HZB2 A1JTC 125 
A1JTC HZB3 H44 H 0 0 N N N N N N 217.853 223.600 191.764 -17.045 -3.776 -4.172 HZB3 A1JTC 126 
A1JTC HZB1 H45 H 0 0 N N N N N N 217.056 224.924 192.680 -17.799 -4.369 -5.671 HZB1 A1JTC 127 
A1JTC HZ1  H46 H 0 1 N N N N N N 227.295 223.188 204.975 -5.202  5.506  1.071  HZ1  A1JTC 128 
A1JTC HZ2  H47 H 0 1 N N N N N N 228.937 222.487 205.173 -6.034  6.466  2.318  HZ2  A1JTC 129 
A1JTC HZ3  H48 H 0 1 N N N N N N 229.678 224.285 206.526 -3.615  6.712  2.599  HZ3  A1JTC 130 
A1JTC HZ4  H49 H 0 1 N N N N N N 228.347 225.363 205.982 -4.267  5.772  3.963  HZ4  A1JTC 131 
A1JTC HCBE H50 H 0 0 N N N N N N 216.150 219.143 199.581 9.164   1.342  -2.999 HCBE A1JTC 132 
A1JTC HAD3 H51 H 0 0 N N N N N N 214.453 221.443 200.349 11.285  4.352  -2.569 HAD3 A1JTC 133 
A1JTC HAD2 H52 H 0 0 N N N N N N 214.226 222.229 198.749 12.467  3.023  -2.528 HAD2 A1JTC 134 
A1JTC HAD1 H53 H 0 0 N N N N N N 214.143 220.440 198.891 12.330  4.047  -3.977 HAD1 A1JTC 135 
A1JTC HAE3 H54 H 0 0 N N N N N N 217.383 221.059 197.226 12.064  0.950  -3.921 HAE3 A1JTC 136 
A1JTC HAE1 H55 H 0 0 N N N N N N 215.795 220.224 197.137 10.667  0.903  -5.023 HAE1 A1JTC 137 
A1JTC HAE2 H56 H 0 0 N N N N N N 215.879 222.013 196.995 12.019  2.015  -5.346 HAE2 A1JTC 138 
A1JTC HAC3 H57 H 0 0 N N N N N N 216.689 222.717 200.530 10.312  3.879  -5.440 HAC3 A1JTC 139 
A1JTC HAC1 H58 H 0 0 N N N N N N 217.850 222.619 199.163 9.011   2.734  -5.033 HAC1 A1JTC 140 
A1JTC HAC2 H59 H 0 0 N N N N N N 216.263 223.428 198.936 9.266   4.184  -4.032 HAC2 A1JTC 141 
A1JTC HD21 H60 H 0 0 N N N N N N 217.141 218.342 196.925 9.386   -0.519 -3.319 HD21 A1JTC 142 
A1JTC HD22 H61 H 0 0 N N N N N N 216.772 217.563 198.501 10.996  -0.820 -4.039 HD22 A1JTC 143 
A1JTC HG   H62 H 0 1 N N N N N N 217.994 216.129 196.545 10.291  -3.060 -3.517 HG   A1JTC 144 
A1JTC HOD1 H63 H 0 0 N N N N N N 217.821 215.380 198.755 8.349   -2.419 -2.216 HOD1 A1JTC 145 
A1JTC HB2  H64 H 0 1 N N N N N N 220.581 216.555 197.245 11.585  -3.296 -1.131 HB2  A1JTC 146 
A1JTC HB1  H65 H 0 1 N N N N N N 219.776 217.573 196.003 12.483  -2.726 -2.576 HB1  A1JTC 147 
A1JTC HA   H66 H 0 1 N N N N N N 220.561 218.238 198.827 11.476  -1.155 -0.213 HA   A1JTC 148 
A1JTC HNAS H67 H 0 0 N N N N N N 222.374 218.780 197.477 13.935  -2.264 -0.147 HNAS A1JTC 149 
A1JTC HAO2 H68 H 0 0 N N N N N N 223.527 220.876 196.946 15.966  -1.060 -1.696 HAO2 A1JTC 150 
A1JTC HAO1 H69 H 0 0 N N N N N N 222.103 221.320 195.945 15.727  -0.083 -0.227 HAO1 A1JTC 151 
A1JTC HCAK H70 H 0 0 N N N N N N 222.861 217.873 195.302 16.796  -3.332 -1.557 HCAK A1JTC 152 
A1JTC HCAM H71 H 0 0 N N N N N N 224.113 217.067 193.336 18.129  -4.954 -0.275 HCAM A1JTC 153 
A1JTC HCAJ H72 H 0 0 N N N N N N 224.158 221.879 194.465 16.233  -0.986 1.962  HCAJ A1JTC 154 
A1JTC HCAL H73 H 0 0 N N N N N N 225.482 221.056 192.569 17.563  -2.595 3.261  HCAL A1JTC 155 
A1JTC HCAN H74 H 0 0 N N N N N N 226.813 216.871 188.801 21.145  -7.113 3.605  HCAN A1JTC 156 
A1JTC HAB2 H75 H 0 0 N N N N N N 228.912 219.937 191.329 17.306  -4.234 4.980  HAB2 A1JTC 157 
A1JTC HAB1 H76 H 0 0 N N N N N N 227.517 220.902 191.919 16.370  -4.726 3.548  HAB1 A1JTC 158 
A1JTC HAB3 H77 H 0 0 N N N N N N 228.188 219.581 192.934 16.759  -5.920 4.810  HAB3 A1JTC 159 
A1JTC HN1  H78 H 0 1 N N N N N N 216.788 221.254 201.552 9.819   3.319  -0.951 HN1  A1JTC 160 
A1JTC H5   H79 H 0 1 N N N N N N 216.702 221.744 205.499 6.256   6.924  -0.968 H5   A1JTC 161 
A1JTC H4   H80 H 0 1 N N N N N N 217.165 220.095 206.040 5.430   5.673  -0.008 H4   A1JTC 162 
A1JTC H19  H81 H 0 1 N N N N N N 226.549 225.554 207.494 -2.077  4.734  4.296  H19  A1JTC 163 
A1JTC H18  H82 H 0 1 N N N N N N 226.050 224.227 206.391 -1.424  5.674  2.932  H18  A1JTC 164 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1JTC CAN NAR  DOUB Y N 1   
A1JTC CAN SAU  SING Y N 2   
A1JTC CXN NXR  DOUB Y N 3   
A1JTC CXN SXU  SING Y N 4   
A1JTC NXR CXZ  SING Y N 5   
A1JTC NAR CAZ  SING Y N 6   
A1JTC SAU CBB  SING Y N 7   
A1JTC SXU CXB  SING Y N 8   
A1JTC CAZ CBB  DOUB Y N 9   
A1JTC CAZ CAB  SING N N 10  
A1JTC CXZ CWB  SING N N 11  
A1JTC CXZ CXB  DOUB Y N 12  
A1JTC CBB CBA  SING N N 13  
A1JTC CXB CXA  SING N N 14  
A1JTC CBA CAL  DOUB Y N 15  
A1JTC CBA CAM  SING Y N 16  
A1JTC CAL CAJ  SING Y N 17  
A1JTC CXA CZL  DOUB Y N 18  
A1JTC CXA CZM  SING Y N 19  
A1JTC CAM CAK  DOUB Y N 20  
A1JTC CZL CZJ  SING Y N 21  
A1JTC CZM CZK  DOUB Y N 22  
A1JTC CAJ CAY  DOUB Y N 23  
A1JTC CAK CAY  SING Y N 24  
A1JTC CZJ CZY  DOUB Y N 25  
A1JTC CAY CAO  SING N N 26  
A1JTC CZK CZY  SING Y N 27  
A1JTC CZY CZO  SING N N 28  
A1JTC CAO NAS  SING N N 29  
A1JTC CWE CZG  SING N N 30  
A1JTC OW1 CZ1  DOUB N N 31  
A1JTC O   C    DOUB N N 32  
A1JTC CZB CGZ  SING N N 33  
A1JTC CZB CZA  SING N N 34  
A1JTC NAS C    SING N N 35  
A1JTC CB  CG   SING N N 36  
A1JTC CB  CA   SING N N 37  
A1JTC CZO NZS  SING N N 38  
A1JTC C   CA   SING N N 39  
A1JTC CGZ CZ2  SING N N 40  
A1JTC CGZ OZ1  SING N N 41  
A1JTC CZ1 NZS  SING N N 42  
A1JTC CZ1 CZA  SING N N 43  
A1JTC CG  CD2  SING N N 44  
A1JTC CG  OD1  SING N N 45  
A1JTC CAE CBG  SING N N 46  
A1JTC CZ2 NZ   SING N N 47  
A1JTC CD2 N    SING N N 48  
A1JTC CZG CZD  SING N N 49  
A1JTC CZG CZC  SING N N 50  
A1JTC CZG CZE  SING N N 51  
A1JTC CZA NZ   SING N N 52  
A1JTC CA  N    SING N N 53  
A1JTC NZ  CZX  SING N N 54  
A1JTC N   CAX  SING N N 55  
A1JTC CZX CZE  SING N N 56  
A1JTC CZX OZH  DOUB N N 57  
A1JTC CZE NAT  SING N N 58  
A1JTC CBG CAD  SING N N 59  
A1JTC CBG CAC  SING N N 60  
A1JTC CBG CBE  SING N N 61  
A1JTC CAX CBE  SING N N 62  
A1JTC CAX OAH  DOUB N N 63  
A1JTC CBE N1   SING N N 64  
A1JTC NAT CAV  SING N N 65  
A1JTC N1  C1   SING N N 66  
A1JTC OAF CAV  DOUB N N 67  
A1JTC CAV CAA  SING N N 68  
A1JTC O1  C1   DOUB N N 69  
A1JTC C1  C10  SING N N 70  
A1JTC CAA OX1  SING N N 71  
A1JTC C10 O4   SING N N 72  
A1JTC OX1 CX1  SING N N 73  
A1JTC O4  C2   SING N N 74  
A1JTC CX1 CX2  SING N N 75  
A1JTC C2  C3   SING N N 76  
A1JTC C3  O2   SING N N 77  
A1JTC CX2 O3   SING N N 78  
A1JTC O2  C4   SING N N 79  
A1JTC C6  O5   SING N N 80  
A1JTC C6  C7   SING N N 81  
A1JTC C5  C4   SING N N 82  
A1JTC C5  O5   SING N N 83  
A1JTC C7  O6   SING N N 84  
A1JTC C9  O3   SING N N 85  
A1JTC C9  C8   SING N N 86  
A1JTC O6  C8   SING N N 87  
A1JTC C3  H7   SING N N 88  
A1JTC C3  H6   SING N N 89  
A1JTC C4  H9   SING N N 90  
A1JTC C4  H8   SING N N 91  
A1JTC C5  H10  SING N N 92  
A1JTC C5  H11  SING N N 93  
A1JTC C6  H12  SING N N 94  
A1JTC C6  H13  SING N N 95  
A1JTC C7  H15  SING N N 96  
A1JTC C7  H14  SING N N 97  
A1JTC C8  H16  SING N N 98  
A1JTC C8  H17  SING N N 99  
A1JTC C10 H20  SING N N 100 
A1JTC C10 H21  SING N N 101 
A1JTC CAA HAA1 SING N N 102 
A1JTC CAA HAA2 SING N N 103 
A1JTC NAT HN   SING N N 104 
A1JTC CZE HXBE SING N N 105 
A1JTC CZD HXD3 SING N N 106 
A1JTC CZD HXD1 SING N N 107 
A1JTC CZD HXD2 SING N N 108 
A1JTC CWE HXE3 SING N N 109 
A1JTC CWE HXE1 SING N N 110 
A1JTC CWE HXE2 SING N N 111 
A1JTC CZC HXC1 SING N N 112 
A1JTC CZC HXC3 SING N N 113 
A1JTC CZC HXC2 SING N N 114 
A1JTC CZ2 HX21 SING N N 115 
A1JTC CZ2 HX22 SING N N 116 
A1JTC CGZ HXG  SING N N 117 
A1JTC OZ1 HZD1 SING N N 118 
A1JTC CZB HY2  SING N N 119 
A1JTC CZB HY1  SING N N 120 
A1JTC CZA HYZ  SING N N 121 
A1JTC NZS HZAS SING N N 122 
A1JTC CZO HZO1 SING N N 123 
A1JTC CZO HZO2 SING N N 124 
A1JTC CZK HZAK SING N N 125 
A1JTC CZM HZAM SING N N 126 
A1JTC CZJ HZAJ SING N N 127 
A1JTC CZL HZAL SING N N 128 
A1JTC CXN HZAN SING N N 129 
A1JTC CWB HZB2 SING N N 130 
A1JTC CWB HZB3 SING N N 131 
A1JTC CWB HZB1 SING N N 132 
A1JTC CX1 HZ1  SING N N 133 
A1JTC CX1 HZ2  SING N N 134 
A1JTC CX2 HZ3  SING N N 135 
A1JTC CX2 HZ4  SING N N 136 
A1JTC CBE HCBE SING N N 137 
A1JTC CAD HAD3 SING N N 138 
A1JTC CAD HAD2 SING N N 139 
A1JTC CAD HAD1 SING N N 140 
A1JTC CAE HAE3 SING N N 141 
A1JTC CAE HAE1 SING N N 142 
A1JTC CAE HAE2 SING N N 143 
A1JTC CAC HAC3 SING N N 144 
A1JTC CAC HAC1 SING N N 145 
A1JTC CAC HAC2 SING N N 146 
A1JTC CD2 HD21 SING N N 147 
A1JTC CD2 HD22 SING N N 148 
A1JTC CG  HG   SING N N 149 
A1JTC OD1 HOD1 SING N N 150 
A1JTC CB  HB2  SING N N 151 
A1JTC CB  HB1  SING N N 152 
A1JTC CA  HA   SING N N 153 
A1JTC NAS HNAS SING N N 154 
A1JTC CAO HAO2 SING N N 155 
A1JTC CAO HAO1 SING N N 156 
A1JTC CAK HCAK SING N N 157 
A1JTC CAM HCAM SING N N 158 
A1JTC CAJ HCAJ SING N N 159 
A1JTC CAL HCAL SING N N 160 
A1JTC CAN HCAN SING N N 161 
A1JTC CAB HAB2 SING N N 162 
A1JTC CAB HAB1 SING N N 163 
A1JTC CAB HAB3 SING N N 164 
A1JTC N1  HN1  SING N N 165 
A1JTC C2  H5   SING N N 166 
A1JTC C2  H4   SING N N 167 
A1JTC C9  H19  SING N N 168 
A1JTC C9  H18  SING N N 169 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1JTC InChI            InChI                1.06  "InChI=1S/C58H82N8O14S2/c1-37-49(81-35-61-37)41-13-9-39(10-14-41)29-59-53(71)45-27-43(67)31-65(45)55(73)51(57(3,4)5)63-47(69)33-79-25-23-77-21-19-75-17-18-76-20-22-78-24-26-80-34-48(70)64-52(58(6,7)8)56(74)66-32-44(68)28-46(66)54(72)60-30-40-11-15-42(16-12-40)50-38(2)62-36-82-50/h9-16,35-36,43-46,51-52,67-68H,17-34H2,1-8H3,(H,59,71)(H,60,72)(H,63,69)(H,64,70)/t43-,44-,45+,46+,51-,52-/m1/s1" 
A1JTC InChIKey         InChI                1.06  WGJCHHJGGFCCRS-DEYDLUNASA-N                                                                                                                                                                                                                                                                                                                                                                               
A1JTC SMILES_CANONICAL CACTVS               3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)C(C)(C)C)cc2"                                                                                                                                                                                                                                         
A1JTC SMILES           CACTVS               3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[CH](C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)C(C)(C)C)cc2"                                                                                                                                                                                                                                                  
A1JTC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C)O"                                                                                                                                                                                                                                      
A1JTC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C)O"                                                                                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JTC 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[2-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JTC 
_pdbx_chem_comp_synonyms.name         "homoPROTAC CM11" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JTC "Create component" 2025-10-29 PDBE 
A1JTC "Modify name"      2025-10-31 PDBE 
A1JTC "Modify synonyms"  2025-10-31 PDBE 
A1JTC "Initial release"  2025-12-03 RCSB 
# 
