data_A1INV
# 
_chem_comp.id                                    A1INV 
_chem_comp.name                                  "3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-quinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        568.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INV 
_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        9GPS 
_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 
A1INV C4  C1  C 0 1 Y N N N N N -18.105 -3.572 12.925 2.029  1.094  0.307  C4  A1INV 1  
A1INV C14 C2  C 0 1 Y N N N N N -20.244 1.071  14.428 -5.863 -0.719 -0.079 C14 A1INV 2  
A1INV C5  C3  C 0 1 Y N N N N N -19.313 -3.861 13.566 0.817  1.346  -0.302 C5  A1INV 3  
A1INV C6  C4  C 0 1 Y N N N N N -19.451 -3.771 14.951 0.358  2.649  -0.447 C6  A1INV 4  
A1INV C11 C5  C 0 1 N N N N N N -22.430 -2.668 14.817 -3.149 2.275  -1.072 C11 A1INV 5  
A1INV C7  C6  C 0 1 Y N N N N N -18.357 -3.376 15.723 1.128  3.707  0.026  C7  A1INV 6  
A1INV C8  C7  C 0 1 N N N N N N -18.611 -1.983 17.660 -0.109 5.520  0.945  C8  A1INV 7  
A1INV C9  C8  C 0 1 N N R N N N -21.636 -3.160 15.993 -2.026 2.963  -0.291 C9  A1INV 8  
A1INV C10 C9  C 0 1 N N N N N N -22.597 -3.825 16.965 -1.831 2.268  1.057  C10 A1INV 9  
A1INV C12 C10 C 0 1 N N N N N N -22.905 -1.275 15.039 -4.507 2.587  -0.448 C12 A1INV 10 
A1INV C13 C11 C 0 1 Y N N N N N -21.327 0.388  13.948 -4.801 0.123  -0.075 C13 A1INV 11 
A1INV N1  N1  N 0 1 Y N N N N N -21.805 -0.321 14.987 -5.293 1.355  -0.335 N1  A1INV 12 
A1INV N2  N2  N 0 1 Y N N N N N -20.152 0.790  15.752 -6.941 0.034  -0.324 N2  A1INV 13 
A1INV C3  C12 C 0 1 Y N N N N N -17.016 -3.180 13.692 2.791  2.148  0.785  C3  A1INV 14 
A1INV N3  N3  N 0 1 Y N N N N N -21.084 -0.085 16.096 -6.570 1.258  -0.470 N3  A1INV 15 
A1INV C1  C13 C 0 1 N N N N N N -14.834 -2.542 15.424 4.346  4.149  1.726  C1  A1INV 16 
A1INV O1  O1  O 0 1 N N N N N N -16.144 -2.741 15.936 3.103  4.484  1.104  O1  A1INV 17 
A1INV C2  C14 C 0 1 Y N N N N N -17.151 -3.060 15.085 2.346  3.453  0.642  C2  A1INV 18 
A1INV O2  O2  O 0 1 N N N N N N -18.471 -3.321 17.095 0.688  4.987  -0.115 O2  A1INV 19 
A1INV O3  O3  O 0 1 N N N N N N -20.611 -4.111 15.632 -0.826 2.899  -1.058 O3  A1INV 20 
A1INV C15 C15 C 0 1 N N N N N N -19.370 2.074  13.745 -5.826 -2.208 0.146  C15 A1INV 21 
A1INV C16 C16 C 0 1 N N N N N N -17.884 2.027  14.117 -4.594 -2.800 -0.539 C16 A1INV 22 
A1INV C17 C17 C 0 1 N N N N N N -17.163 0.753  13.782 -3.432 -2.876 0.456  C17 A1INV 23 
A1INV O4  O4  O 0 1 N N N N N N -17.545 0.176  12.490 -2.178 -2.895 -0.275 O4  A1INV 24 
A1INV C18 C18 C 0 1 N N N N N N -17.084 0.751  11.386 -1.068 -3.223 0.410  C18 A1INV 25 
A1INV O5  O5  O 0 1 N N N N N N -16.616 1.852  11.342 -1.139 -3.467 1.591  O5  A1INV 26 
A1INV C19 C19 C 0 1 N N S N N N -17.428 -0.111 10.171 0.249  -3.282 -0.319 C19 A1INV 27 
A1INV C20 C20 C 0 1 N N N N N N -18.360 0.695  9.262  0.760  -4.717 -0.383 C20 A1INV 28 
A1INV C21 C21 C 0 1 N N N N N N -19.746 0.874  9.766  1.195  -5.202 0.998  C21 A1INV 29 
A1INV C22 C22 C 0 1 N N N N N N -20.371 -0.475 9.958  2.306  -4.297 1.533  C22 A1INV 30 
A1INV C23 C23 C 0 1 N N N N N N -19.526 -1.384 10.864 1.778  -2.864 1.648  C23 A1INV 31 
A1INV N4  N4  N 0 1 N N N N N N -18.072 -1.381 10.540 1.240  -2.437 0.359  N4  A1INV 32 
A1INV C24 C24 C 0 1 N N N N N N -17.296 -2.436 10.816 1.648  -1.298 -0.234 C24 A1INV 33 
A1INV O6  O6  O 0 1 N N N N N N -16.090 -2.307 10.767 1.306  -1.078 -1.383 O6  A1INV 34 
A1INV C25 C25 C 0 1 N N S N N N -17.941 -3.695 11.404 2.539  -0.315 0.469  C25 A1INV 35 
A1INV C26 C26 C 0 1 N N N N N N -17.099 -4.943 11.048 3.950  -0.410 -0.123 C26 A1INV 36 
A1INV C27 C27 C 0 1 N N N N N N -17.067 -5.183 9.533  3.901  -0.071 -1.614 C27 A1INV 37 
A1INV C28 C28 C 0 1 N N N N N N -16.305 -6.427 9.164  5.309  -0.166 -2.205 C28 A1INV 38 
A1INV C29 C29 C 0 1 N N N N N N -16.769 -7.689 9.880  5.844  -1.587 -2.022 C29 A1INV 39 
A1INV C30 C30 C 0 1 N N N N N N -16.726 -7.451 11.379 5.893  -1.926 -0.531 C30 A1INV 40 
A1INV C31 C31 C 0 1 N N N N N N -17.581 -6.205 11.742 4.485  -1.831 0.060  C31 A1INV 41 
A1INV H5  H1  H 0 1 N N N N N N -20.163 -4.162 12.972 0.207  0.532  -0.665 H5  A1INV 42 
A1INV H14 H2  H 0 1 N N N N N N -23.300 -3.325 14.670 -3.136 2.634  -2.105 H14 A1INV 43 
A1INV H13 H3  H 0 1 N N N N N N -21.795 -2.693 13.919 -2.978 1.199  -1.073 H13 A1INV 44 
A1INV H7  H4  H 0 1 N N N N N N -18.694 -2.053 18.755 -0.393 6.545  0.706  H7  A1INV 45 
A1INV H8  H5  H 0 1 N N N N N N -17.729 -1.380 17.397 -1.007 4.913  1.065  H8  A1INV 46 
A1INV H6  H6  H 0 1 N N N N N N -19.515 -1.506 17.254 0.465  5.508  1.872  H6  A1INV 47 
A1INV H9  H7  H 0 1 N N N N N N -21.175 -2.296 16.494 -2.293 4.008  -0.124 H9  A1INV 48 
A1INV H12 H8  H 0 1 N N N N N N -22.039 -4.195 17.838 -1.568 1.223  0.892  H12 A1INV 49 
A1INV H10 H9  H 0 1 N N N N N N -23.350 -3.094 17.294 -1.031 2.762  1.608  H10 A1INV 50 
A1INV H11 H10 H 0 1 N N N N N N -23.098 -4.668 16.466 -2.756 2.324  1.631  H11 A1INV 51 
A1INV H15 H11 H 0 1 N N N N N N -23.638 -1.019 14.259 -4.384 3.033  0.536  H15 A1INV 52 
A1INV H16 H12 H 0 1 N N N N N N -23.385 -1.214 16.027 -5.043 3.291  -1.090 H16 A1INV 53 
A1INV H17 H13 H 0 1 N N N N N N -21.718 0.413  12.942 -3.769 -0.142 0.101  H17 A1INV 54 
A1INV H4  H14 H 0 1 N N N N N N -16.068 -2.968 13.219 3.732  1.959  1.280  H4  A1INV 55 
A1INV H2  H15 H 0 1 N N N N N N -14.151 -2.293 16.249 4.977  3.618  1.013  H2  A1INV 56 
A1INV H3  H16 H 0 1 N N N N N N -14.490 -3.462 14.929 4.848  5.061  2.048  H3  A1INV 57 
A1INV H1  H17 H 0 1 N N N N N N -14.846 -1.717 14.696 4.159  3.512  2.591  H1  A1INV 58 
A1INV H19 H18 H 0 1 N N N N N N -19.749 3.076  13.994 -5.781 -2.413 1.215  H19 A1INV 59 
A1INV H18 H19 H 0 1 N N N N N N -19.452 1.910  12.660 -6.725 -2.660 -0.272 H18 A1INV 60 
A1INV H20 H20 H 0 1 N N N N N N -17.378 2.849  13.589 -4.827 -3.803 -0.900 H20 A1INV 61 
A1INV H21 H21 H 0 1 N N N N N N -17.803 2.184  15.203 -4.309 -2.171 -1.382 H21 A1INV 62 
A1INV H23 H22 H 0 1 N N N N N N -17.380 0.015  14.568 -3.457 -2.008 1.114  H23 A1INV 63 
A1INV H22 H23 H 0 1 N N N N N N -16.083 0.961  13.763 -3.521 -3.786 1.049  H22 A1INV 64 
A1INV H24 H24 H 0 1 N N N N N N -16.500 -0.322 9.619  0.104  -2.912 -1.338 H24 A1INV 65 
A1INV H26 H25 H 0 1 N N N N N N -18.416 0.180  8.292  -0.033 -5.365 -0.759 H26 A1INV 66 
A1INV H25 H26 H 0 1 N N N N N N -17.918 1.693  9.123  1.611  -4.764 -1.064 H25 A1INV 67 
A1INV H27 H27 H 0 1 N N N N N N -19.723 1.410  10.726 0.346  -5.185 1.680  H27 A1INV 68 
A1INV H28 H28 H 0 1 N N N N N N -20.332 1.452  9.037  1.570  -6.225 0.919  H28 A1INV 69 
A1INV H29 H29 H 0 1 N N N N N N -21.363 -0.344 10.415 2.622  -4.647 2.516  H29 A1INV 70 
A1INV H30 H30 H 0 1 N N N N N N -20.480 -0.958 8.976  3.155  -4.316 0.849  H30 A1INV 71 
A1INV H31 H31 H 0 1 N N N N N N -19.649 -1.047 11.904 0.989  -2.832 2.401  H31 A1INV 72 
A1INV H32 H32 H 0 1 N N N N N N -19.900 -2.414 10.766 2.594  -2.214 1.955  H32 A1INV 73 
A1INV H33 H33 H 0 1 N N N N N N -18.939 -3.815 10.957 2.584  -0.545 1.534  H33 A1INV 74 
A1INV H34 H34 H 0 1 N N N N N N -16.067 -4.751 11.377 4.607  0.294  0.389  H34 A1INV 75 
A1INV H36 H35 H 0 1 N N N N N N -16.588 -4.319 9.049  3.244  -0.775 -2.125 H36 A1INV 76 
A1INV H35 H36 H 0 1 N N N N N N -18.100 -5.281 9.169  3.520  0.942  -1.744 H35 A1INV 77 
A1INV H37 H37 H 0 1 N N N N N N -16.413 -6.587 8.081  5.274  0.076  -3.267 H37 A1INV 78 
A1INV H38 H38 H 0 1 N N N N N N -15.244 -6.265 9.407  5.966  0.538  -1.694 H38 A1INV 79 
A1INV H39 H39 H 0 1 N N N N N N -17.798 -7.929 9.574  5.187  -2.291 -2.533 H39 A1INV 80 
A1INV H40 H40 H 0 1 N N N N N N -16.104 -8.526 9.620  6.847  -1.655 -2.443 H40 A1INV 81 
A1INV H41 H41 H 0 1 N N N N N N -17.127 -8.333 11.900 6.274  -2.939 -0.401 H41 A1INV 82 
A1INV H42 H42 H 0 1 N N N N N N -15.685 -7.283 11.692 6.550  -1.222 -0.020 H42 A1INV 83 
A1INV H44 H43 H 0 1 N N N N N N -17.532 -6.049 12.830 4.520  -2.073 1.122  H44 A1INV 84 
A1INV H43 H44 H 0 1 N N N N N N -18.623 -6.394 11.445 3.828  -2.535 -0.451 H43 A1INV 85 
# 
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 
A1INV C28 C27 SING N N 1  
A1INV C28 C29 SING N N 2  
A1INV C20 C21 SING N N 3  
A1INV C20 C19 SING N N 4  
A1INV C27 C26 SING N N 5  
A1INV C21 C22 SING N N 6  
A1INV C29 C30 SING N N 7  
A1INV C22 C23 SING N N 8  
A1INV C19 N4  SING N N 9  
A1INV C19 C18 SING N N 10 
A1INV N4  C24 SING N N 11 
A1INV N4  C23 SING N N 12 
A1INV O6  C24 DOUB N N 13 
A1INV C24 C25 SING N N 14 
A1INV C26 C25 SING N N 15 
A1INV C26 C31 SING N N 16 
A1INV O5  C18 DOUB N N 17 
A1INV C30 C31 SING N N 18 
A1INV C18 O4  SING N N 19 
A1INV C25 C4  SING N N 20 
A1INV O4  C17 SING N N 21 
A1INV C4  C5  DOUB Y N 22 
A1INV C4  C3  SING Y N 23 
A1INV C5  C6  SING Y N 24 
A1INV C3  C2  DOUB Y N 25 
A1INV C15 C16 SING N N 26 
A1INV C15 C14 SING N N 27 
A1INV C17 C16 SING N N 28 
A1INV C13 C14 DOUB Y N 29 
A1INV C13 N1  SING Y N 30 
A1INV C14 N2  SING Y N 31 
A1INV C11 C12 SING N N 32 
A1INV C11 C9  SING N N 33 
A1INV C6  O3  SING N N 34 
A1INV C6  C7  DOUB Y N 35 
A1INV N1  C12 SING N N 36 
A1INV N1  N3  SING Y N 37 
A1INV C2  C7  SING Y N 38 
A1INV C2  O1  SING N N 39 
A1INV C1  O1  SING N N 40 
A1INV O3  C9  SING N N 41 
A1INV C7  O2  SING N N 42 
A1INV N2  N3  DOUB Y N 43 
A1INV C9  C10 SING N N 44 
A1INV O2  C8  SING N N 45 
A1INV C5  H5  SING N N 46 
A1INV C11 H14 SING N N 47 
A1INV C11 H13 SING N N 48 
A1INV C8  H7  SING N N 49 
A1INV C8  H8  SING N N 50 
A1INV C8  H6  SING N N 51 
A1INV C9  H9  SING N N 52 
A1INV C10 H12 SING N N 53 
A1INV C10 H10 SING N N 54 
A1INV C10 H11 SING N N 55 
A1INV C12 H15 SING N N 56 
A1INV C12 H16 SING N N 57 
A1INV C13 H17 SING N N 58 
A1INV C3  H4  SING N N 59 
A1INV C1  H2  SING N N 60 
A1INV C1  H3  SING N N 61 
A1INV C1  H1  SING N N 62 
A1INV C15 H19 SING N N 63 
A1INV C15 H18 SING N N 64 
A1INV C16 H20 SING N N 65 
A1INV C16 H21 SING N N 66 
A1INV C17 H23 SING N N 67 
A1INV C17 H22 SING N N 68 
A1INV C19 H24 SING N N 69 
A1INV C20 H26 SING N N 70 
A1INV C20 H25 SING N N 71 
A1INV C21 H27 SING N N 72 
A1INV C21 H28 SING N N 73 
A1INV C22 H29 SING N N 74 
A1INV C22 H30 SING N N 75 
A1INV C23 H31 SING N N 76 
A1INV C23 H32 SING N N 77 
A1INV C25 H33 SING N N 78 
A1INV C26 H34 SING N N 79 
A1INV C27 H36 SING N N 80 
A1INV C27 H35 SING N N 81 
A1INV C28 H37 SING N N 82 
A1INV C28 H38 SING N N 83 
A1INV C29 H39 SING N N 84 
A1INV C29 H40 SING N N 85 
A1INV C30 H41 SING N N 86 
A1INV C30 H42 SING N N 87 
A1INV C31 H44 SING N N 88 
A1INV C31 H43 SING N N 89 
# 
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 
A1INV InChI            InChI                1.06  "InChI=1S/C31H44N4O6/c1-21-14-16-34-20-24(32-33-34)12-9-17-40-31(37)25-13-7-8-15-35(25)30(36)28(22-10-5-4-6-11-22)23-18-26(38-2)29(39-3)27(19-23)41-21/h18-22,25,28H,4-17H2,1-3H3/t21-,25+,28+/m1/s1" 
A1INV InChIKey         InChI                1.06  YQIADJASNGMGCE-ZNFSXRAMSA-N                                                                                                                                                                           
A1INV SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(O[C@H](C)CCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                        
A1INV SMILES           CACTVS               3.385 "COc1cc2cc(O[CH](C)CCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                            
A1INV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5"                                                                                                                   
A1INV SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCn2cc(nn2)CCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)O1)C5CCCCC5"                                                                                                                                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INV "Create component" 2024-09-11 PDBE 
A1INV "Initial release"  2025-01-15 RCSB 
# 
