data_A1IFT
# 
_chem_comp.id                                    A1IFT 
_chem_comp.name                                  "Hydrogenobyrinic acid a,c-diamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H62 N6 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-26 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        879.007 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IFT 
_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        9FRC 
_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 
A1IFT C1  C1  C 0 1 N N N N N N 23.740 -17.190 -13.992 2.753  -1.502 0.773  C1  A1IFT 1   
A1IFT C2  C2  C 0 1 N N N N N N 24.129 -18.264 -14.763 2.874  -0.154 0.906  C2  A1IFT 2   
A1IFT C3  C3  C 0 1 N N S N N N 23.288 -18.969 -15.832 4.188  0.535  1.227  C3  A1IFT 3   
A1IFT C4  C4  C 0 1 N N N N N N 24.135 -20.191 -16.268 3.798  2.027  1.250  C4  A1IFT 4   
A1IFT C5  C5  C 0 1 N N N N N N 25.199 -20.132 -15.184 2.304  2.001  0.958  C5  A1IFT 5   
A1IFT C6  C6  C 0 1 N N N N N N 25.966 -21.213 -14.905 1.534  3.166  0.857  C6  A1IFT 6   
A1IFT O4  O1  O 0 1 N N N N N N 33.903 -17.846 -12.433 -5.977 -0.159 -3.656 O4  A1IFT 7   
A1IFT O10 O2  O 0 1 N N N N N N 21.689 -16.753 -19.203 8.948  0.482  -0.154 O10 A1IFT 8   
A1IFT C44 C7  C 0 1 N N N N N N 22.925 -16.952 -19.133 7.649  0.233  -0.383 C44 A1IFT 9   
A1IFT O11 O3  O 0 1 N N N N N N 23.689 -17.023 -20.132 7.298  -0.211 -1.451 O11 A1IFT 10  
A1IFT C43 C8  C 0 1 N N N N N N 23.512 -17.154 -17.742 6.628  0.507  0.691  C43 A1IFT 11  
A1IFT C42 C9  C 0 1 N N N N N N 22.689 -18.230 -17.052 5.224  0.262  0.135  C42 A1IFT 12  
A1IFT C40 C10 C 0 1 N N N N N N 24.799 -20.195 -17.658 4.548  2.799  0.163  C40 A1IFT 13  
A1IFT C41 C11 C 0 1 N N N N N N 23.245 -21.444 -16.134 4.069  2.635  2.627  C41 A1IFT 14  
A1IFT N   N1  N 0 1 N N N N N N 25.281 -18.938 -14.558 1.918  0.761  0.811  N   A1IFT 15  
A1IFT C7  C12 C 0 1 N N N N N N 27.322 -21.200 -14.646 0.217  3.185  0.559  C7  A1IFT 16  
A1IFT N4  N2  N 0 1 N N N N N N 28.030 -20.180 -14.076 -0.599 2.128  0.310  N4  A1IFT 17  
A1IFT C10 C13 C 0 1 N N N N N N 28.974 -20.751 -13.258 -1.910 2.468  0.157  C10 A1IFT 18  
A1IFT C9  C14 C 0 1 N N S N N N 29.435 -22.058 -13.935 -2.037 3.975  0.209  C9  A1IFT 19  
A1IFT C34 C15 C 0 1 N N N N N N 30.777 -21.833 -14.653 -2.568 4.515  -1.120 C34 A1IFT 20  
A1IFT C35 C16 C 0 1 N N N N N N 29.545 -23.293 -12.980 -2.950 4.398  1.362  C35 A1IFT 21  
A1IFT C36 C17 C 0 1 N N N N N N 28.299 -23.741 -12.241 -2.592 3.614  2.599  C36 A1IFT 22  
A1IFT N5  N3  N 0 1 N N N N N N 27.667 -24.814 -12.709 -3.305 3.779  3.731  N5  A1IFT 23  
A1IFT O7  O4  O 0 1 N N N N N N 27.915 -23.142 -11.232 -1.663 2.835  2.576  O7  A1IFT 24  
A1IFT C8  C18 C 0 1 N N S N N N 28.257 -22.363 -14.921 -0.597 4.463  0.454  C8  A1IFT 25  
A1IFT C37 C19 C 0 1 N N N N N N 28.607 -22.432 -16.433 -0.112 5.312  -0.723 C37 A1IFT 26  
A1IFT C38 C20 C 0 1 N N N N N N 27.480 -22.866 -17.379 1.273  5.879  -0.406 C38 A1IFT 27  
A1IFT C39 C21 C 0 1 N N N N N N 27.128 -24.355 -17.411 1.690  6.829  -1.499 C39 A1IFT 28  
A1IFT O9  O5  O 0 1 N N N N N N 26.285 -24.733 -18.260 0.954  7.031  -2.436 O9  A1IFT 29  
A1IFT O8  O6  O 0 1 N N N N N N 27.687 -25.140 -16.601 2.878  7.449  -1.432 O8  A1IFT 30  
A1IFT C11 C22 C 0 1 N N N N N N 29.433 -20.087 -12.080 -2.957 1.641  -0.027 C11 A1IFT 31  
A1IFT C33 C23 C 0 1 N N N N N N 30.450 -20.744 -11.161 -4.342 2.239  -0.117 C33 A1IFT 32  
A1IFT C12 C24 C 0 1 N N N N N N 29.012 -18.819 -11.765 -2.782 0.248  -0.147 C12 A1IFT 33  
A1IFT C25 C25 C 0 1 N N S N N N 29.797 -17.810 -10.942 -3.909 -0.758 -0.089 C25 A1IFT 34  
A1IFT C26 C26 C 0 1 N N N N N N 31.069 -17.325 -11.688 -4.756 -0.681 -1.361 C26 A1IFT 35  
A1IFT C27 C27 C 0 1 N N N N N N 32.299 -17.219 -10.779 -4.950 0.784  -1.757 C27 A1IFT 36  
A1IFT C28 C28 C 0 1 N N N N N N 33.644 -17.063 -11.482 -5.660 0.857  -3.084 C28 A1IFT 37  
A1IFT O5  O7  O 0 1 N N N N N N 34.437 -16.173 -11.065 -5.938 2.050  -3.632 O5  A1IFT 38  
A1IFT C24 C29 C 0 1 N N S N N N 28.713 -16.756 -10.541 -3.214 -2.133 0.010  C24 A1IFT 39  
A1IFT C29 C30 C 0 1 N N N N N N 29.293 -15.356 -10.295 -3.863 -3.142 -0.939 C29 A1IFT 40  
A1IFT C30 C31 C 0 1 N N N N N N 28.024 -17.291 -9.244  -3.231 -2.651 1.449  C30 A1IFT 41  
A1IFT C31 C32 C 0 1 N N N N N N 28.733 -17.025 -7.929  -4.657 -2.829 1.903  C31 A1IFT 42  
A1IFT N3  N4  N 0 1 N N N N N N 30.055 -16.909 -7.940  -4.918 -3.279 3.146  N3  A1IFT 43  
A1IFT O6  O8  O 0 1 N N N N N N 28.084 -16.898 -6.881  -5.570 -2.566 1.148  O6  A1IFT 44  
A1IFT C13 C33 C 0 1 N N R N N N 27.765 -16.864 -11.791 -1.773 -1.798 -0.441 C13 A1IFT 45  
A1IFT N1  N5  N 0 1 N N N N N N 27.882 -18.308 -12.122 -1.647 -0.339 -0.339 N1  A1IFT 46  
A1IFT C32 C34 C 0 1 N N N N N N 28.202 -16.133 -13.053 -1.561 -2.247 -1.885 C32 A1IFT 47  
A1IFT C14 C35 C 0 1 N N R N N N 26.282 -16.624 -11.524 -0.762 -2.463 0.490  C14 A1IFT 48  
A1IFT N2  N6  N 0 1 N N N N N N 25.623 -17.278 -12.663 0.355  -1.554 0.751  N2  A1IFT 49  
A1IFT C17 C36 C 0 1 N N N N N N 24.530 -16.651 -12.988 1.503  -2.117 0.573  C17 A1IFT 50  
A1IFT C   C37 C 0 1 N N N N N N 22.371 -16.587 -14.263 4.003  -2.350 0.859  C   A1IFT 51  
A1IFT C16 C38 C 0 1 N N R N N N 24.372 -15.338 -12.182 1.345  -3.544 0.093  C16 A1IFT 52  
A1IFT C18 C39 C 0 1 N N N N N N 23.202 -15.428 -11.179 1.789  -4.522 1.183  C18 A1IFT 53  
A1IFT C15 C40 C 0 1 N N R N N N 25.754 -15.185 -11.474 -0.161 -3.709 -0.193 C15 A1IFT 54  
A1IFT C22 C41 C 0 1 N N N N N N 25.786 -14.445 -10.114 -0.699 -4.992 0.442  C22 A1IFT 55  
A1IFT C23 C42 C 0 1 N N N N N N 25.782 -12.914 -10.219 -0.564 -4.906 1.940  C23 A1IFT 56  
A1IFT O3  O9  O 0 1 N N N N N N 25.281 -12.218 -9.305  -0.754 -6.000 2.695  O3  A1IFT 57  
A1IFT O2  O10 O 0 1 N N N N N N 26.287 -12.369 -11.209 -0.285 -3.853 2.462  O2  A1IFT 58  
A1IFT C19 C43 C 0 1 N N N N N N 24.135 -14.135 -13.111 2.157  -3.767 -1.184 C19 A1IFT 59  
A1IFT C20 C44 C 0 1 N N N N N N 25.081 -14.035 -14.309 2.056  -5.236 -1.602 C20 A1IFT 60  
A1IFT C21 C45 C 0 1 N N N N N N 24.738 -12.886 -15.237 2.752  -5.430 -2.925 C21 A1IFT 61  
A1IFT O   O11 O 0 1 N N N N N N 24.664 -11.743 -14.717 2.703  -6.622 -3.540 O   A1IFT 62  
A1IFT O1  O12 O 0 1 N N N N N N 24.576 -13.146 -16.462 3.353  -4.513 -3.432 O1  A1IFT 63  
A1IFT H2  H2  H 0 1 N N N N N N 22.425 -19.391 -15.296 4.563  0.219  2.201  H2  A1IFT 64  
A1IFT H4  H4  H 0 1 N N N N N N 25.472 -22.173 -14.883 2.035  4.123  1.037  H4  A1IFT 65  
A1IFT H6  H6  H 0 1 N N N N N N 21.433 -16.667 -20.114 9.565  0.290  -0.873 H6  A1IFT 66  
A1IFT H7  H7  H 0 1 N N N N N N 24.561 -17.475 -17.820 6.805  -0.157 1.538  H7  A1IFT 67  
A1IFT H8  H8  H 0 1 N N N N N N 23.458 -16.215 -17.171 6.714  1.543  1.018  H8  A1IFT 68  
A1IFT H9  H9  H 0 1 N N N N N N 21.756 -17.755 -16.714 5.140  -0.774 -0.195 H9  A1IFT 69  
A1IFT H10 H10 H 0 1 N N N N N N 22.458 -18.994 -17.809 5.047  0.928  -0.709 H10 A1IFT 70  
A1IFT H11 H11 H 0 1 N N N N N N 25.436 -19.305 -17.763 5.622  2.720  0.337  H11 A1IFT 71  
A1IFT H12 H12 H 0 1 N N N N N N 25.414 -21.101 -17.768 4.307  2.378  -0.813 H12 A1IFT 72  
A1IFT H13 H13 H 0 1 N N N N N N 24.021 -20.183 -18.436 4.251  3.847  0.191  H13 A1IFT 73  
A1IFT H14 H14 H 0 1 N N N N N N 22.766 -21.450 -15.144 5.129  2.545  2.862  H14 A1IFT 74  
A1IFT H15 H15 H 0 1 N N N N N N 22.471 -21.429 -16.915 3.786  3.688  2.621  H15 A1IFT 75  
A1IFT H16 H16 H 0 1 N N N N N N 23.863 -22.347 -16.248 3.484  2.106  3.380  H16 A1IFT 76  
A1IFT H20 H20 H 0 1 N N N N N N 27.888 -19.202 -14.226 -0.278 1.215  0.247  H20 A1IFT 77  
A1IFT H21 H21 H 0 1 N N N N N N 31.561 -21.624 -13.910 -3.560 4.104  -1.308 H21 A1IFT 78  
A1IFT H22 H22 H 0 1 N N N N N N 31.043 -22.735 -15.223 -2.628 5.602  -1.073 H22 A1IFT 79  
A1IFT H23 H23 H 0 1 N N N N N N 30.686 -20.979 -15.340 -1.895 4.223  -1.926 H23 A1IFT 80  
A1IFT H24 H24 H 0 1 N N N N N N 29.888 -24.144 -13.586 -2.820 5.462  1.557  H24 A1IFT 81  
A1IFT H25 H25 H 0 1 N N N N N N 30.305 -23.052 -12.222 -3.988 4.201  1.094  H25 A1IFT 82  
A1IFT H26 H26 H 0 1 N N N N N N 26.854 -25.159 -12.241 -4.048 4.403  3.749  H26 A1IFT 83  
A1IFT H27 H27 H 0 1 N N N N N N 28.005 -25.275 -13.529 -3.075 3.275  4.527  H27 A1IFT 84  
A1IFT H28 H28 H 0 1 N N N N N N 27.774 -23.304 -14.620 -0.539 5.030  1.383  H28 A1IFT 85  
A1IFT H29 H29 H 0 1 N N N N N N 29.436 -23.145 -16.552 -0.055 4.694  -1.618 H29 A1IFT 86  
A1IFT H30 H30 H 0 1 N N N N N N 28.938 -21.430 -16.745 -0.810 6.132  -0.891 H30 A1IFT 87  
A1IFT H31 H31 H 0 1 N N N N N N 27.772 -22.573 -18.398 1.239  6.411  0.545  H31 A1IFT 88  
A1IFT H32 H32 H 0 1 N N N N N N 26.573 -22.318 -17.086 1.993  5.063  -0.339 H32 A1IFT 89  
A1IFT H33 H33 H 0 1 N N N N N N 27.369 -26.024 -16.745 3.102  8.049  -2.157 H33 A1IFT 90  
A1IFT H34 H34 H 0 1 N N N N N N 30.669 -20.073 -10.317 -4.607 2.387  -1.164 H34 A1IFT 91  
A1IFT H35 H35 H 0 1 N N N N N N 30.041 -21.691 -10.780 -5.061 1.564  0.348  H35 A1IFT 92  
A1IFT H36 H36 H 0 1 N N N N N N 31.375 -20.943 -11.721 -4.358 3.198  0.401  H36 A1IFT 93  
A1IFT H38 H38 H 0 1 N N N N N N 30.126 -18.310 -10.019 -4.529 -0.583 0.790  H38 A1IFT 94  
A1IFT H39 H39 H 0 1 N N N N N N 31.292 -18.036 -12.497 -4.249 -1.211 -2.168 H39 A1IFT 95  
A1IFT H40 H40 H 0 1 N N N N N N 30.865 -16.333 -12.118 -5.728 -1.140 -1.179 H40 A1IFT 96  
A1IFT H41 H41 H 0 1 N N N N N N 32.159 -16.346 -10.125 -5.547 1.289  -0.998 H41 A1IFT 97  
A1IFT H42 H42 H 0 1 N N N N N N 32.344 -18.132 -10.167 -3.978 1.271  -1.837 H42 A1IFT 98  
A1IFT H43 H43 H 0 1 N N N N N N 35.237 -16.196 -11.577 -6.395 2.046  -4.485 H43 A1IFT 99  
A1IFT H44 H44 H 0 1 N N N N N N 29.940 -15.378 -9.405  -3.719 -2.817 -1.970 H44 A1IFT 100 
A1IFT H45 H45 H 0 1 N N N N N N 29.883 -15.045 -11.170 -3.402 -4.120 -0.800 H45 A1IFT 101 
A1IFT H46 H46 H 0 1 N N N N N N 28.472 -14.642 -10.134 -4.930 -3.210 -0.725 H46 A1IFT 102 
A1IFT H47 H47 H 0 1 N N N N N N 27.027 -16.830 -9.183  -2.713 -3.609 1.497  H47 A1IFT 103 
A1IFT H48 H48 H 0 1 N N N N N N 27.918 -18.381 -9.350  -2.730 -1.934 2.099  H48 A1IFT 104 
A1IFT H49 H49 H 0 1 N N N N N N 30.547 -16.715 -7.091  -4.188 -3.488 3.749  H49 A1IFT 105 
A1IFT H50 H50 H 0 1 N N N N N N 30.559 -17.015 -8.797  -5.836 -3.393 3.438  H50 A1IFT 106 
A1IFT H53 H53 H 0 1 N N N N N N 28.143 -15.047 -12.887 -1.838 -3.297 -1.983 H53 A1IFT 107 
A1IFT H54 H54 H 0 1 N N N N N N 29.238 -16.411 -13.297 -2.181 -1.644 -2.548 H54 A1IFT 108 
A1IFT H55 H55 H 0 1 N N N N N N 27.541 -16.413 -13.886 -0.512 -2.121 -2.154 H55 A1IFT 109 
A1IFT H56 H56 H 0 1 N N N N N N 26.001 -17.136 -10.592 -1.230 -2.758 1.433  H56 A1IFT 110 
A1IFT H58 H58 H 0 1 N N N N N N 22.199 -15.745 -13.577 4.398  -2.517 -0.144 H58 A1IFT 111 
A1IFT H59 H59 H 0 1 N N N N N N 22.328 -16.228 -15.302 4.751  -1.837 1.463  H59 A1IFT 112 
A1IFT H60 H60 H 0 1 N N N N N N 21.596 -17.352 -14.106 3.760  -3.309 1.318  H60 A1IFT 113 
A1IFT H61 H61 H 0 1 N N N N N N 23.359 -16.285 -10.508 1.605  -4.082 2.163  H61 A1IFT 114 
A1IFT H62 H62 H 0 1 N N N N N N 23.155 -14.502 -10.587 1.225  -5.450 1.089  H62 A1IFT 115 
A1IFT H63 H63 H 0 1 N N N N N N 22.258 -15.560 -11.728 2.853  -4.731 1.072  H63 A1IFT 116 
A1IFT H64 H64 H 0 1 N N N N N N 26.385 -14.599 -12.158 -0.355 -3.696 -1.266 H64 A1IFT 117 
A1IFT H65 H65 H 0 1 N N N N N N 24.902 -14.751 -9.536  -1.749 -5.115 0.178  H65 A1IFT 118 
A1IFT H66 H66 H 0 1 N N N N N N 26.698 -14.750 -9.579  -0.130 -5.846 0.074  H66 A1IFT 119 
A1IFT H67 H67 H 0 1 N N N N N N 25.369 -11.298 -9.523  -0.656 -5.895 3.651  H67 A1IFT 120 
A1IFT H68 H68 H 0 1 N N N N N N 24.246 -13.218 -12.514 1.762  -3.135 -1.980 H68 A1IFT 121 
A1IFT H69 H69 H 0 1 N N N N N N 23.106 -14.200 -13.495 3.200  -3.512 -1.001 H69 A1IFT 122 
A1IFT H70 H70 H 0 1 N N N N N N 25.027 -14.974 -14.879 2.531  -5.861 -0.846 H70 A1IFT 123 
A1IFT H71 H71 H 0 1 N N N N N N 26.106 -13.891 -13.936 1.007  -5.515 -1.698 H71 A1IFT 124 
A1IFT H72 H72 H 0 1 N N N N N N 24.467 -11.101 -15.389 3.164  -6.699 -4.386 H72 A1IFT 125 
# 
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 
A1IFT O11 C44 DOUB N N 1   
A1IFT O10 C44 SING N N 2   
A1IFT C44 C43 SING N N 3   
A1IFT O9  C39 DOUB N N 4   
A1IFT C43 C42 SING N N 5   
A1IFT C40 C4  SING N N 6   
A1IFT C39 C38 SING N N 7   
A1IFT C39 O8  SING N N 8   
A1IFT C38 C37 SING N N 9   
A1IFT C42 C3  SING N N 10  
A1IFT O1  C21 DOUB N N 11  
A1IFT C37 C8  SING N N 12  
A1IFT C4  C41 SING N N 13  
A1IFT C4  C3  SING N N 14  
A1IFT C4  C5  SING N N 15  
A1IFT C3  C2  SING N N 16  
A1IFT C21 O   SING N N 17  
A1IFT C21 C20 SING N N 18  
A1IFT C5  C6  SING N N 19  
A1IFT C5  N   DOUB N N 20  
A1IFT C8  C7  SING N N 21  
A1IFT C8  C9  SING N N 22  
A1IFT C6  C7  DOUB N Z 23  
A1IFT C2  N   SING N N 24  
A1IFT C2  C1  DOUB N Z 25  
A1IFT C34 C9  SING N N 26  
A1IFT C7  N4  SING N N 27  
A1IFT C20 C19 SING N N 28  
A1IFT C   C1  SING N N 29  
A1IFT N4  C10 SING N N 30  
A1IFT C1  C17 SING N N 31  
A1IFT C9  C10 SING N N 32  
A1IFT C9  C35 SING N N 33  
A1IFT C10 C11 DOUB N Z 34  
A1IFT C19 C16 SING N N 35  
A1IFT C32 C13 SING N N 36  
A1IFT C17 N2  DOUB N N 37  
A1IFT C17 C16 SING N N 38  
A1IFT C35 C36 SING N N 39  
A1IFT N5  C36 SING N N 40  
A1IFT N2  C14 SING N N 41  
A1IFT O4  C28 DOUB N N 42  
A1IFT C36 O7  DOUB N N 43  
A1IFT C16 C15 SING N N 44  
A1IFT C16 C18 SING N N 45  
A1IFT N1  C13 SING N N 46  
A1IFT N1  C12 DOUB N N 47  
A1IFT C11 C12 SING N N 48  
A1IFT C11 C33 SING N N 49  
A1IFT C13 C14 SING N N 50  
A1IFT C13 C24 SING N N 51  
A1IFT C12 C25 SING N N 52  
A1IFT C26 C25 SING N N 53  
A1IFT C26 C27 SING N N 54  
A1IFT C14 C15 SING N N 55  
A1IFT C28 O5  SING N N 56  
A1IFT C28 C27 SING N N 57  
A1IFT C15 C22 SING N N 58  
A1IFT O2  C23 DOUB N N 59  
A1IFT C25 C24 SING N N 60  
A1IFT C24 C29 SING N N 61  
A1IFT C24 C30 SING N N 62  
A1IFT C23 C22 SING N N 63  
A1IFT C23 O3  SING N N 64  
A1IFT C30 C31 SING N N 65  
A1IFT N3  C31 SING N N 66  
A1IFT C31 O6  DOUB N N 67  
A1IFT C3  H2  SING N N 68  
A1IFT C6  H4  SING N N 69  
A1IFT O10 H6  SING N N 70  
A1IFT C43 H7  SING N N 71  
A1IFT C43 H8  SING N N 72  
A1IFT C42 H9  SING N N 73  
A1IFT C42 H10 SING N N 74  
A1IFT C40 H11 SING N N 75  
A1IFT C40 H12 SING N N 76  
A1IFT C40 H13 SING N N 77  
A1IFT C41 H14 SING N N 78  
A1IFT C41 H15 SING N N 79  
A1IFT C41 H16 SING N N 80  
A1IFT N4  H20 SING N N 81  
A1IFT C34 H21 SING N N 82  
A1IFT C34 H22 SING N N 83  
A1IFT C34 H23 SING N N 84  
A1IFT C35 H24 SING N N 85  
A1IFT C35 H25 SING N N 86  
A1IFT N5  H26 SING N N 87  
A1IFT N5  H27 SING N N 88  
A1IFT C8  H28 SING N N 89  
A1IFT C37 H29 SING N N 90  
A1IFT C37 H30 SING N N 91  
A1IFT C38 H31 SING N N 92  
A1IFT C38 H32 SING N N 93  
A1IFT O8  H33 SING N N 94  
A1IFT C33 H34 SING N N 95  
A1IFT C33 H35 SING N N 96  
A1IFT C33 H36 SING N N 97  
A1IFT C25 H38 SING N N 98  
A1IFT C26 H39 SING N N 99  
A1IFT C26 H40 SING N N 100 
A1IFT C27 H41 SING N N 101 
A1IFT C27 H42 SING N N 102 
A1IFT O5  H43 SING N N 103 
A1IFT C29 H44 SING N N 104 
A1IFT C29 H45 SING N N 105 
A1IFT C29 H46 SING N N 106 
A1IFT C30 H47 SING N N 107 
A1IFT C30 H48 SING N N 108 
A1IFT N3  H49 SING N N 109 
A1IFT N3  H50 SING N N 110 
A1IFT C32 H53 SING N N 111 
A1IFT C32 H54 SING N N 112 
A1IFT C32 H55 SING N N 113 
A1IFT C14 H56 SING N N 114 
A1IFT C   H58 SING N N 115 
A1IFT C   H59 SING N N 116 
A1IFT C   H60 SING N N 117 
A1IFT C18 H61 SING N N 118 
A1IFT C18 H62 SING N N 119 
A1IFT C18 H63 SING N N 120 
A1IFT C15 H64 SING N N 121 
A1IFT C22 H65 SING N N 122 
A1IFT C22 H66 SING N N 123 
A1IFT O3  H67 SING N N 124 
A1IFT C19 H68 SING N N 125 
A1IFT C19 H69 SING N N 126 
A1IFT C20 H70 SING N N 127 
A1IFT C20 H71 SING N N 128 
A1IFT O   H72 SING N N 129 
# 
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 
A1IFT InChI            InChI                1.06  "InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1" 
A1IFT InChIKey         InChI                1.06  ZGGWTIPDUOTHRA-NREUJTCUSA-N                                                                                                                                                                                                                                                                                                                                                                       
A1IFT SMILES_CANONICAL CACTVS               3.385 "C\C1=C2\N\C(=C/C3=NC(=C(C)\C4=N[C@H]([C@H](CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]5(C)N=C1[C@@H](CCC(O)=O)[C@]5(C)CC(N)=O)/[C@@H](CCC(O)=O)C3(C)C)[C@@H](CCC(O)=O)[C@]2(C)CC(N)=O"                                                                                                                                                                                                                        
A1IFT SMILES           CACTVS               3.385 "CC1=C2NC(=CC3=NC(=C(C)C4=N[CH]([CH](CC(O)=O)[C]4(C)CCC(O)=O)[C]5(C)N=C1[CH](CCC(O)=O)[C]5(C)CC(N)=O)[CH](CCC(O)=O)C3(C)C)[CH](CCC(O)=O)[C]2(C)CC(N)=O"                                                                                                                                                                                                                                           
A1IFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N"                                                                                                                                                                                                             
A1IFT SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)N)C)C)N3)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O"                                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IFT 
_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        "3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IFT 
_pdbx_chem_comp_synonyms.name         "3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_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 
A1IFT "Create component"              2024-08-29 PDBE 
A1IFT "Modify model coordinates code" 2024-11-27 PDBE 
A1IFT "Initial release"               2025-07-02 RCSB 
# 
