data_A1D8T
# 
_chem_comp.id                                    A1D8T 
_chem_comp.name                                  CG-1039 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        580.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8T 
_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        8ZQ8 
_chem_comp.pdbx_subcomponent_list                "P6S A1D8R 12L A1D8S" 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1D8T C7  C7  C 0 1 N N N N N N 13.834 6.201  22.726 -5.140 -1.173 1.084  C21 P6S   1  
A1D8T C4  C4  C 0 1 Y N N N N N 13.162 7.263  23.544 -6.467 -0.920 0.416  C22 P6S   2  
A1D8T C2  C2  C 0 1 Y N N N N N 12.051 9.384  23.700 -8.223 0.585  -0.204 C24 P6S   3  
A1D8T C6  C6  C 0 1 Y N N N N N 12.374 8.085  25.673 -8.358 -1.728 -0.810 C26 P6S   4  
A1D8T C8  C8  C 0 1 N N N N N N 12.090 4.622  22.794 -2.811 -1.169 0.564  C19 P6S   5  
A1D8T C3  C3  C 0 1 Y N N N N N 12.693 8.411  22.944 -7.006 0.353  0.409  C23 P6S   6  
A1D8T C1  C1  C 0 1 Y N N N N N 11.896 9.218  25.059 -8.900 -0.456 -0.812 C25 P6S   7  
A1D8T C5  C5  C 0 1 Y N N N N N 13.000 7.105  24.918 -7.141 -1.960 -0.196 C27 P6S   8  
A1D8T O1  O1  O 0 1 N N N N N N 12.792 5.467  22.028 -4.069 -0.980 0.123  O20 P6S   9  
A1D8T O2  O2  O 0 1 N N N N N N 12.429 4.257  23.903 -2.613 -1.485 1.720  O28 P6S   10 
A1D8T N1  N1  N 0 1 N N N N N N 10.937 4.298  22.200 -1.770 -1.006 -0.278 N   A1D8R 11 
A1D8T C9  C9  C 0 1 N N S N N N 10.065 3.326  22.833 -0.393 -1.109 0.228  CA  A1D8R 12 
A1D8T C10 C10 C 0 1 N N N N N N 10.100 2.049  21.988 0.427  0.064  -0.233 C   A1D8R 13 
A1D8T C11 C11 C 0 1 N N N N N N 8.662  3.885  23.138 0.188  -2.435 -0.259 CB  A1D8R 14 
A1D8T O3  O3  O 0 1 N N N N N N 9.714  2.014  20.809 1.433  -0.070 -0.907 O   A1D8R 15 
A1D8T C16 C16 C 0 1 N N N N N N 7.933  4.410  21.876 1.537  -2.731 0.362  C16 A1D8R 16 
A1D8T C17 C17 C 0 1 N N N N N N 8.802  5.009  24.180 0.253  -2.480 -1.784 C17 A1D8R 17 
A1D8T C18 C18 C 0 1 N N N N N N 7.813  2.779  23.757 -0.782 -3.553 0.186  C18 A1D8R 18 
A1D8T N3  N3  N 0 1 N N N N N N 7.230  3.407  21.071 2.678  -2.262 -0.431 N3  A1D8R 19 
A1D8T N2  N2  N 0 1 N N N N N N 10.551 0.933  22.593 0.066  1.329  0.091  N19 12L   20 
A1D8T C15 C15 C 0 1 N N N N N N 11.088 0.860  23.963 -1.172 1.763  0.731  C20 12L   21 
A1D8T C12 C12 C 0 1 N N S N N N 10.550 -0.342 21.866 0.902  2.500  -0.182 C21 12L   22 
A1D8T C13 C13 C 0 1 N N R N N N 11.249 -1.294 22.798 -0.021 3.735  -0.163 C22 12L   23 
A1D8T C14 C14 C 0 1 N N S N N N 11.605 -0.557 24.075 -1.338 3.268  0.476  C23 12L   24 
A1D8T C28 C28 C 0 1 N N N N N N 12.704 -1.009 23.124 -1.318 3.770  -0.964 C24 12L   25 
A1D8T C29 C29 C 0 1 N N N N N N 13.518 0.097  22.488 -1.499 2.753  -2.092 C25 12L   26 
A1D8T C30 C30 C 0 1 N N N N N N 13.571 -2.140 23.627 -1.934 5.149  -1.233 C26 12L   27 
A1D8T C27 C27 C 0 1 N N N N N N 9.129  -0.829 21.578 1.905  2.645  0.901  C27 12L   28 
A1D8T O5  O5  O 0 1 N N N N N N 8.185  -0.589 22.343 1.449  3.112  1.944  O28 12L   29 
A1D8T C19 C19 C 0 1 N N N N N N 5.894  3.378  20.944 3.904  -2.722 -0.016 C19 A1D8S 30 
A1D8T O4  O4  O 0 1 N N N N N N 5.125  4.116  21.586 4.015  -3.498 0.906  O4  A1D8S 31 
A1D8T C20 C20 C 0 1 N N S N N N 5.316  2.305  20.024 5.107  -2.199 -0.767 C20 A1D8S 32 
A1D8T N4  N4  N 0 1 N N N N N N 5.662  2.445  18.609 4.638  -1.302 -1.829 N4  A1D8S 33 
A1D8T C21 C21 C 0 1 N N N N N N 6.458  1.477  18.146 5.002  -0.031 -1.627 C21 A1D8S 34 
A1D8T C22 C22 C 0 1 N N S N N N 6.303  0.286  19.079 5.852  0.086  -0.384 C22 A1D8S 35 
A1D8T C23 C23 C 0 1 N N N N N N 5.869  0.913  20.398 5.957  -1.343 0.190  C23 A1D8S 36 
A1D8T C24 C24 C 0 1 N N N N N N 7.296  -0.823 18.810 5.264  1.067  0.616  C24 A1D8S 37 
A1D8T C25 C25 C 0 1 N N S N N N 7.655  -1.828 19.912 3.734  0.989  0.721  C25 A1D8S 38 
A1D8T C26 C26 C 0 1 N N N N N N 7.688  -3.221 19.316 3.350  0.127  1.901  C26 A1D8S 39 
A1D8T N5  N5  N 0 1 N N N N N N 8.968  -1.474 20.422 3.223  2.359  0.955  N5  A1D8S 40 
A1D8T O6  O6  O 0 1 N N N N N N 7.071  1.467  17.083 4.697  0.899  -2.346 O6  A1D8S 41 
A1D8T N6  N6  N 0 1 N N N N N N 6.779  -4.111 19.642 2.650  0.620  2.852  N6  A1D8S 42 
A1D8T H6  H6  H 0 1 N N N N N N 14.398 5.521  23.382 -5.013 -0.477 1.914  H7  P6S   43 
A1D8T H7  H7  H 0 1 N N N N N N 14.520 6.663  22.000 -5.111 -2.195 1.460  H8  P6S   44 
A1D8T H2  H2  H 0 1 N N N N N N 11.672 10.274 23.220 -8.646 1.578  -0.206 H9  P6S   45 
A1D8T H5  H5  H 0 1 N N N N N N 12.262 7.959  26.740 -8.887 -2.541 -1.284 H10 P6S   46 
A1D8T H3  H3  H 0 1 N N N N N N 12.825 8.555  21.882 -6.477 1.166  0.884  H20 P6S   47 
A1D8T H1  H1  H 0 1 N N N N N N 11.399 9.979  25.642 -9.853 -0.276 -1.287 H21 P6S   48 
A1D8T H4  H4  H 0 1 N N N N N N 13.366 6.210  25.400 -6.718 -2.953 -0.196 H22 P6S   49 
A1D8T H8  H8  H 0 1 N N N N N N 10.679 4.720  21.331 -1.930 -0.822 -1.216 H2  A1D8R 50 
A1D8T H9  H9  H 0 1 N N N N N N 10.512 3.068  23.804 -0.421 -1.125 1.321  HA  A1D8R 51 
A1D8T H15 H15 H 0 1 N N N N N N 8.683  4.892  21.232 1.582  -2.282 1.359  H15 A1D8R 52 
A1D8T H16 H16 H 0 1 N N N N N N 7.194  5.157  22.202 1.630  -3.820 0.485  H16 A1D8R 53 
A1D8T H17 H17 H 0 1 N N N N N N 9.321  4.622  25.070 0.885  -1.669 -2.145 H17 A1D8R 54 
A1D8T H18 H18 H 0 1 N N N N N N 9.382  5.838  23.749 0.670  -3.435 -2.102 H18 A1D8R 55 
A1D8T H19 H19 H 0 1 N N N N N N 7.803  5.370  24.466 -0.751 -2.368 -2.194 H19 A1D8R 56 
A1D8T H20 H20 H 0 1 N N N N N N 8.314  2.392  24.657 -1.763 -3.380 -0.255 H20 A1D8R 57 
A1D8T H21 H21 H 0 1 N N N N N N 6.828  3.184  24.032 -0.400 -4.519 -0.144 H21 A1D8R 58 
A1D8T H22 H22 H 0 1 N N N N N N 7.685  1.964  23.029 -0.867 -3.549 1.273  H22 A1D8R 59 
A1D8T H23 H23 H 0 1 N N N N N N 7.770  2.713  20.595 2.615  -1.666 -1.191 H23 A1D8R 60 
A1D8T H13 H13 H 0 1 N N N N N N 11.902 1.586  24.104 -2.031 1.242  0.316  H26 12L   61 
A1D8T H14 H14 H 0 1 N N N N N N 10.297 1.048  24.704 -1.120 1.568  1.806  H27 12L   62 
A1D8T H10 H10 H 0 1 N N N N N N 11.111 -0.253 20.924 1.384  2.387  -1.154 H28 12L   63 
A1D8T H11 H11 H 0 1 N N N N N N 10.886 -2.330 22.871 0.425  4.681  0.155  H29 12L   64 
A1D8T H12 H12 H 0 1 N N N N N N 11.493 -1.084 25.034 -1.794 3.846  1.280  H30 12L   65 
A1D8T H35 H35 H 0 1 N N N N N N 14.538 0.085  22.899 -1.449 1.744  -1.683 H31 12L   66 
A1D8T H36 H36 H 0 1 N N N N N N 13.560 -0.058 21.400 -2.469 2.905  -2.566 H32 12L   67 
A1D8T H37 H37 H 0 1 N N N N N N 13.048 1.068  22.702 -0.709 2.885  -2.831 H33 12L   68 
A1D8T H38 H38 H 0 1 N N N N N N 12.936 -2.916 24.079 -1.226 5.760  -1.795 H34 12L   69 
A1D8T H39 H39 H 0 1 N N N N N N 14.135 -2.571 22.787 -2.850 5.031  -1.811 H35 12L   70 
A1D8T H40 H40 H 0 1 N N N N N N 14.273 -1.756 24.381 -2.161 5.637  -0.285 H36 12L   71 
A1D8T H24 H24 H 0 1 N N N N N N 4.222  2.291  20.138 5.680  -3.015 -1.182 H24 A1D8S 72 
A1D8T H25 H25 H 0 1 N N N N N N 5.332  3.198  18.040 4.136  -1.607 -2.605 H25 A1D8S 73 
A1D8T H26 H26 H 0 1 N N N N N N 5.363  -0.160 18.722 6.863  0.400  -0.687 H26 A1D8S 74 
A1D8T H27 H27 H 0 1 N N N N N N 5.088  0.304  20.876 5.564  -1.385 1.203  H27 A1D8S 75 
A1D8T H28 H28 H 0 1 N N N N N N 6.727  1.010  21.080 6.999  -1.673 0.184  H28 A1D8S 76 
A1D8T H29 H29 H 0 1 N N N N N N 6.896  -1.407 17.968 5.691  0.866  1.606  H29 A1D8S 77 
A1D8T H30 H30 H 0 1 N N N N N N 8.236  -0.338 18.506 5.544  2.078  0.325  H30 A1D8S 78 
A1D8T H31 H31 H 0 1 N N N N N N 6.901  -1.782 20.712 3.308  0.582  -0.193 H31 A1D8S 79 
A1D8T H32 H32 H 0 1 N N N N N N 8.467  -3.484 18.616 3.665  -0.905 1.941  H32 A1D8S 80 
A1D8T H33 H33 H 0 1 N N N N N N 9.777  -1.722 19.889 3.869  3.076  1.151  H33 A1D8S 81 
A1D8T H34 H34 H 0 1 N N N N N N 6.924  -4.983 19.174 2.404  0.066  3.610  H34 A1D8S 82 
# 
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 
A1D8T O6  C21 DOUB N N 1  
A1D8T C21 N4  SING N N 2  
A1D8T C21 C22 SING N N 3  
A1D8T N4  C20 SING N N 4  
A1D8T C24 C22 SING N N 5  
A1D8T C24 C25 SING N N 6  
A1D8T C22 C23 SING N N 7  
A1D8T C26 N6  DOUB N N 8  
A1D8T C26 C25 SING N N 9  
A1D8T C25 N5  SING N N 10 
A1D8T C20 C23 SING N N 11 
A1D8T C20 C19 SING N N 12 
A1D8T N5  C27 SING N N 13 
A1D8T O3  C10 DOUB N N 14 
A1D8T C19 N3  SING N N 15 
A1D8T C19 O4  DOUB N N 16 
A1D8T N3  C16 SING N N 17 
A1D8T C27 C12 SING N N 18 
A1D8T C27 O5  DOUB N N 19 
A1D8T C12 N2  SING N N 20 
A1D8T C12 C13 SING N N 21 
A1D8T C16 C11 SING N N 22 
A1D8T C10 N2  SING N N 23 
A1D8T C10 C9  SING N N 24 
A1D8T O1  C7  SING N N 25 
A1D8T O1  C8  SING N N 26 
A1D8T N1  C8  SING N N 27 
A1D8T N1  C9  SING N N 28 
A1D8T C29 C28 SING N N 29 
A1D8T N2  C15 SING N N 30 
A1D8T C7  C4  SING N N 31 
A1D8T C8  O2  DOUB N N 32 
A1D8T C13 C28 SING N N 33 
A1D8T C13 C14 SING N N 34 
A1D8T C9  C11 SING N N 35 
A1D8T C3  C4  DOUB Y N 36 
A1D8T C3  C2  SING Y N 37 
A1D8T C28 C30 SING N N 38 
A1D8T C28 C14 SING N N 39 
A1D8T C11 C18 SING N N 40 
A1D8T C11 C17 SING N N 41 
A1D8T C4  C5  SING Y N 42 
A1D8T C2  C1  DOUB Y N 43 
A1D8T C15 C14 SING N N 44 
A1D8T C5  C6  DOUB Y N 45 
A1D8T C1  C6  SING Y N 46 
A1D8T C1  H1  SING N N 47 
A1D8T C2  H2  SING N N 48 
A1D8T C3  H3  SING N N 49 
A1D8T C5  H4  SING N N 50 
A1D8T C6  H5  SING N N 51 
A1D8T C7  H6  SING N N 52 
A1D8T C7  H7  SING N N 53 
A1D8T N1  H8  SING N N 54 
A1D8T C9  H9  SING N N 55 
A1D8T C12 H10 SING N N 56 
A1D8T C13 H11 SING N N 57 
A1D8T C14 H12 SING N N 58 
A1D8T C15 H13 SING N N 59 
A1D8T C15 H14 SING N N 60 
A1D8T C16 H15 SING N N 61 
A1D8T C16 H16 SING N N 62 
A1D8T C17 H17 SING N N 63 
A1D8T C17 H18 SING N N 64 
A1D8T C17 H19 SING N N 65 
A1D8T C18 H20 SING N N 66 
A1D8T C18 H21 SING N N 67 
A1D8T C18 H22 SING N N 68 
A1D8T N3  H23 SING N N 69 
A1D8T C20 H24 SING N N 70 
A1D8T N4  H25 SING N N 71 
A1D8T C22 H26 SING N N 72 
A1D8T C23 H27 SING N N 73 
A1D8T C23 H28 SING N N 74 
A1D8T C24 H29 SING N N 75 
A1D8T C24 H30 SING N N 76 
A1D8T C25 H31 SING N N 77 
A1D8T C26 H32 SING N N 78 
A1D8T N5  H33 SING N N 79 
A1D8T N6  H34 SING N N 80 
A1D8T C29 H35 SING N N 81 
A1D8T C29 H36 SING N N 82 
A1D8T C29 H37 SING N N 83 
A1D8T C30 H38 SING N N 84 
A1D8T C30 H39 SING N N 85 
A1D8T C30 H40 SING N N 86 
# 
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 
A1D8T InChI            InChI                1.06  "InChI=1S/C30H40N6O6/c1-29(2)15-32-25(38)20-11-17(24(37)34-20)10-18(12-31)33-26(39)22-21-19(30(21,3)4)13-36(22)27(40)23(29)35-28(41)42-14-16-8-6-5-7-9-16/h5-9,12,17-23,31H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,37)(H,35,41)/b31-12+/t17-,18-,19-,20-,21-,22-,23+/m0/s1" 
A1D8T InChIKey         InChI                1.06  DJPAHHWHKANOFU-BXRCACEASA-N                                                                                                                                                                                                                                                      
A1D8T SMILES_CANONICAL CACTVS               3.385 "CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2"                                                                                                                                                                  
A1D8T SMILES           CACTVS               3.385 "CC1(C)CNC(=O)[CH]2C[CH](C[CH](NC(=O)[CH]3[CH]4[CH](CN3C(=O)[CH]1NC(=O)OCc5ccccc5)C4(C)C)C=N)C(=O)N2"                                                                                                                                                                            
A1D8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@@H]1C[C@H]2C[C@@H](C(=O)NCC([C@@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N1)C4(C)C)NC(=O)OCc5ccccc5)(C)C)NC2=O"                                                                                                                                                            
A1D8T SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CNC(=O)C2CC(CC(NC(=O)C3C4C(C4(C)C)CN3C(=O)C1NC(=O)OCc5ccccc5)C=N)C(=O)N2)C"                                                                                                                                                                                                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8T "Create component" 2024-06-06 PDBC 
A1D8T "Modify PCM"       2024-09-27 PDBE 
A1D8T "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D8T 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C26 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
