data_A1INL
# 
_chem_comp.id                                    A1INL 
_chem_comp.name                                  "2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[15.3.0.01,13.04,9]icosane-3,12-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 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                        540.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INL 
_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        9GPL 
_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 
A1INL C4  C1  C 0 1 Y N N N N N -6.021  -17.354 -19.818 1.044  1.593  0.413  C4  A1INL 1  
A1INL C14 C2  C 0 1 N N N N N N -10.817 -14.699 -18.613 -3.338 -3.242 0.558  C14 A1INL 2  
A1INL C5  C3  C 0 1 Y N N N N N -6.518  -18.498 -19.226 -0.287 1.527  0.052  C5  A1INL 3  
A1INL C6  C4  C 0 1 Y N N N N N -6.618  -18.595 -17.845 -0.983 2.685  -0.255 C6  A1INL 4  
A1INL C11 C5  C 0 1 Y N N N N N -10.310 -18.430 -18.474 -4.297 -0.608 -0.283 C11 A1INL 5  
A1INL C7  C6  C 0 1 Y N N N N N -6.329  -17.491 -17.060 -0.340 3.917  -0.210 C7  A1INL 6  
A1INL C8  C7  C 0 1 N N N N N N -7.546  -16.971 -15.066 -1.678 5.727  0.562  C8  A1INL 7  
A1INL C9  C8  C 0 1 N N N N N N -7.951  -20.562 -17.785 -3.194 2.011  0.327  C9  A1INL 8  
A1INL C10 C9  C 0 1 N N N N N N -9.337  -20.391 -17.208 -4.584 1.886  -0.298 C10 A1INL 9  
A1INL C12 C10 C 0 1 Y N N N N N -10.772 -17.215 -18.056 -5.128 -1.655 -0.067 C12 A1INL 10 
A1INL C13 C11 C 0 1 N N N N N N -11.377 -16.103 -18.842 -4.737 -3.111 -0.053 C13 A1INL 11 
A1INL N1  N1  N 0 1 Y N N N N N -9.936  -19.075 -17.357 -5.059 0.506  -0.169 N1  A1INL 12 
A1INL N2  N2  N 0 1 Y N N N N N -10.626 -17.169 -16.725 -6.342 -1.142 0.140  N2  A1INL 13 
A1INL C3  C12 C 0 1 Y N N N N N -5.674  -16.267 -19.036 1.691  2.816  0.458  C3  A1INL 14 
A1INL N3  N3  N 0 1 Y N N N N N -10.049 -18.274 -16.283 -6.271 0.142  0.078  N3  A1INL 15 
A1INL C1  C13 C 0 1 N N N N N N -5.234  -14.077 -17.331 3.016  5.171  0.567  C1  A1INL 16 
A1INL O1  O1  O 0 1 N N N N N N -5.556  -15.346 -16.762 1.637  5.181  0.192  O1  A1INL 17 
A1INL C2  C14 C 0 1 Y N N N N N -5.875  -16.332 -17.648 1.001  3.980  0.147  C2  A1INL 18 
A1INL O2  O2  O 0 1 N N N N N N -6.413  -17.613 -15.684 -1.021 5.055  -0.515 O2  A1INL 19 
A1INL O3  O3  O 0 1 N N N N N N -7.053  -19.682 -17.113 -2.296 2.615  -0.605 O3  A1INL 20 
A1INL C15 C15 C 0 1 N N N N N N -9.355  -14.535 -18.900 -2.487 -4.181 -0.290 C15 A1INL 21 
A1INL O4  O4  O 0 1 N N N N N N -8.940  -15.046 -20.212 -1.273 -3.527 -0.729 O4  A1INL 22 
A1INL C16 C16 C 0 1 N N N N N N -9.272  -14.346 -21.301 -0.178 -3.644 0.039  C16 A1INL 23 
A1INL O5  O5  O 0 1 N N N N N N -9.985  -13.398 -21.308 -0.275 -4.082 1.161  O5  A1INL 24 
A1INL C17 C17 C 0 1 N N S N N N -8.736  -15.010 -22.561 1.168  -3.233 -0.489 C17 A1INL 25 
A1INL C18 C18 C 0 1 N N N N N N -9.917  -15.391 -23.480 2.147  -4.408 -0.331 C18 A1INL 26 
A1INL C19 C19 C 0 1 N N N N N N -10.730 -16.585 -23.062 3.575  -3.894 -0.498 C19 A1INL 27 
A1INL C20 C20 C 0 1 N N N N N N -9.794  -17.779 -22.859 3.959  -2.943 0.627  C20 A1INL 28 
A1INL C21 C21 C 0 1 N N N N N N -8.655  -17.469 -21.884 2.743  -2.269 1.250  C21 A1INL 29 
A1INL N4  N4  N 0 1 N N N N N N -7.901  -16.183 -22.222 1.681  -2.081 0.254  N4  A1INL 30 
A1INL C22 C22 C 0 1 N N N N N N -6.584  -16.081 -21.936 1.192  -0.843 0.031  C22 A1INL 31 
A1INL O6  O6  O 0 1 N N N N N N -6.092  -14.985 -21.960 0.284  -0.676 -0.756 O6  A1INL 32 
A1INL C23 C23 C 0 1 N N S N N N -5.823  -17.290 -21.332 1.787  0.331  0.769  C23 A1INL 33 
A1INL C24 C24 C 0 1 N N N N N N -4.314  -17.177 -21.648 3.259  0.482  0.381  C24 A1INL 34 
A1INL C25 C25 C 0 1 N N N N N N -3.450  -18.212 -20.979 4.033  -0.761 0.825  C25 A1INL 35 
A1INL C26 C26 C 0 1 N N N N N N -1.967  -18.005 -21.292 5.506  -0.610 0.437  C26 A1INL 36 
A1INL C27 C27 C 0 1 N N N N N N -1.711  -18.209 -22.772 5.620  -0.453 -1.081 C27 A1INL 37 
A1INL C28 C28 C 0 1 N N N N N N -2.605  -17.264 -23.535 4.846  0.790  -1.524 C28 A1INL 38 
A1INL C29 C29 C 0 1 N N N N N N -4.055  -17.292 -23.158 3.373  0.639  -1.137 C29 A1INL 39 
A1INL H17 H1  H 0 1 N N N N N N -10.988 -14.433 -17.559 -2.866 -2.260 0.596  H17 A1INL 40 
A1INL H16 H2  H 0 1 N N N N N N -11.370 -14.003 -19.261 -3.421 -3.643 1.569  H16 A1INL 41 
A1INL H5  H3  H 0 1 N N N N N N -6.832  -19.326 -19.844 -0.787 0.571  0.007  H5  A1INL 42 
A1INL H13 H4  H 0 1 N N N N N N -10.257 -18.795 -19.489 -3.240 -0.652 -0.502 H13 A1INL 43 
A1INL H7  H5  H 0 1 N N N N N N -7.511  -17.132 -13.978 -2.181 6.616  0.183  H7  A1INL 44 
A1INL H8  H6  H 0 1 N N N N N N -7.517  -15.892 -15.278 -2.411 5.059  1.014  H8  A1INL 45 
A1INL H6  H7  H 0 1 N N N N N N -8.475  -17.399 -15.470 -0.942 6.017  1.312  H6  A1INL 46 
A1INL H10 H8  H 0 1 N N N N N N -7.620  -21.602 -17.646 -3.253 2.628  1.224  H10 A1INL 47 
A1INL H9  H9  H 0 1 N N N N N N -7.967  -20.322 -18.858 -2.826 1.020  0.595  H9  A1INL 48 
A1INL H11 H10 H 0 1 N N N N N N -9.998  -21.119 -17.701 -5.274 2.556  0.215  H11 A1INL 49 
A1INL H12 H11 H 0 1 N N N N N N -9.283  -20.615 -16.132 -4.534 2.155  -1.352 H12 A1INL 50 
A1INL H15 H12 H 0 1 N N N N N N -12.450 -16.074 -18.602 -4.727 -3.496 -1.073 H15 A1INL 51 
A1INL H14 H13 H 0 1 N N N N N N -11.246 -16.342 -19.908 -5.451 -3.676 0.546  H14 A1INL 52 
A1INL H4  H14 H 0 1 N N N N N N -5.254  -15.380 -19.487 2.734  2.865  0.735  H4  A1INL 53 
A1INL H2  H15 H 0 1 N N N N N N -4.995  -13.364 -16.528 3.401  6.191  0.564  H2  A1INL 54 
A1INL H3  H16 H 0 1 N N N N N N -4.365  -14.184 -17.997 3.118  4.748  1.567  H3  A1INL 55 
A1INL H1  H17 H 0 1 N N N N N N -6.094  -13.705 -17.907 3.581  4.567  -0.142 H1  A1INL 56 
A1INL H19 H18 H 0 1 N N N N N N -8.789  -15.072 -18.125 -2.228 -5.060 0.299  H19 A1INL 57 
A1INL H18 H19 H 0 1 N N N N N N -9.112  -13.463 -18.854 -3.061 -4.492 -1.164 H18 A1INL 58 
A1INL H20 H20 H 0 1 N N N N N N -8.114  -14.277 -23.096 1.083  -2.983 -1.546 H20 A1INL 59 
A1INL H22 H21 H 0 1 N N N N N N -9.510  -15.597 -24.481 2.031  -4.849 0.659  H22 A1INL 60 
A1INL H21 H22 H 0 1 N N N N N N -10.594 -14.526 -23.531 1.939  -5.160 -1.093 H21 A1INL 61 
A1INL H23 H23 H 0 1 N N N N N N -11.254 -16.363 -22.121 4.261  -4.741 -0.499 H23 A1INL 62 
A1INL H24 H24 H 0 1 N N N N N N -11.466 -16.822 -23.844 3.656  -3.371 -1.451 H24 A1INL 63 
A1INL H25 H25 H 0 1 N N N N N N -10.378 -18.623 -22.463 4.487  -3.503 1.398  H25 A1INL 64 
A1INL H26 H26 H 0 1 N N N N N N -9.361  -18.058 -23.831 4.624  -2.177 0.230  H26 A1INL 65 
A1INL H27 H27 H 0 1 N N N N N N -9.078  -17.370 -20.873 2.366  -2.889 2.063  H27 A1INL 66 
A1INL H28 H28 H 0 1 N N N N N N -7.942  -18.307 -21.903 3.037  -1.297 1.647  H28 A1INL 67 
A1INL H29 H29 H 0 1 N N N N N N -6.212  -18.214 -21.784 1.713  0.159  1.842  H29 A1INL 68 
A1INL H30 H30 H 0 1 N N N N N N -3.976  -16.182 -21.322 3.675  1.363  0.870  H30 A1INL 69 
A1INL H31 H31 H 0 1 N N N N N N -3.596  -18.148 -19.891 3.952  -0.873 1.906  H31 A1INL 70 
A1INL H32 H32 H 0 1 N N N N N N -3.752  -19.209 -21.331 3.617  -1.642 0.336  H32 A1INL 71 
A1INL H34 H33 H 0 1 N N N N N N -1.370  -18.728 -20.717 5.922  0.271  0.926  H34 A1INL 72 
A1INL H33 H34 H 0 1 N N N N N N -1.675  -16.982 -21.010 6.057  -1.496 0.753  H33 A1INL 73 
A1INL H36 H35 H 0 1 N N N N N N -1.942  -19.248 -23.051 6.669  -0.345 -1.357 H36 A1INL 74 
A1INL H35 H36 H 0 1 N N N N N N -0.657  -17.993 -23.002 5.204  -1.334 -1.570 H35 A1INL 75 
A1INL H38 H37 H 0 1 N N N N N N -2.529  -17.516 -24.603 5.262  1.671  -1.035 H38 A1INL 76 
A1INL H37 H38 H 0 1 N N N N N N -2.233  -16.242 -23.372 4.927  0.902  -2.605 H37 A1INL 77 
A1INL H39 H39 H 0 1 N N N N N N -4.558  -16.452 -23.660 2.957  -0.242 -1.625 H39 A1INL 78 
A1INL H40 H40 H 0 1 N N N N N N -4.485  -18.241 -23.511 2.822  1.525  -1.452 H40 A1INL 79 
# 
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 
A1INL C28 C29 SING N N 1  
A1INL C28 C27 SING N N 2  
A1INL C18 C19 SING N N 3  
A1INL C18 C17 SING N N 4  
A1INL C29 C24 SING N N 5  
A1INL C19 C20 SING N N 6  
A1INL C20 C21 SING N N 7  
A1INL C27 C26 SING N N 8  
A1INL C17 N4  SING N N 9  
A1INL C17 C16 SING N N 10 
A1INL N4  C22 SING N N 11 
A1INL N4  C21 SING N N 12 
A1INL O6  C22 DOUB N N 13 
A1INL C22 C23 SING N N 14 
A1INL C24 C23 SING N N 15 
A1INL C24 C25 SING N N 16 
A1INL C23 C4  SING N N 17 
A1INL O5  C16 DOUB N N 18 
A1INL C16 O4  SING N N 19 
A1INL C26 C25 SING N N 20 
A1INL O4  C15 SING N N 21 
A1INL C4  C5  DOUB Y N 22 
A1INL C4  C3  SING Y N 23 
A1INL C5  C6  SING Y N 24 
A1INL C3  C2  DOUB Y N 25 
A1INL C15 C14 SING N N 26 
A1INL C13 C14 SING N N 27 
A1INL C13 C12 SING N N 28 
A1INL C11 C12 DOUB Y N 29 
A1INL C11 N1  SING Y N 30 
A1INL C12 N2  SING Y N 31 
A1INL C6  O3  SING N N 32 
A1INL C6  C7  DOUB Y N 33 
A1INL C9  C10 SING N N 34 
A1INL C9  O3  SING N N 35 
A1INL C2  C7  SING Y N 36 
A1INL C2  O1  SING N N 37 
A1INL N1  C10 SING N N 38 
A1INL N1  N3  SING Y N 39 
A1INL C1  O1  SING N N 40 
A1INL C7  O2  SING N N 41 
A1INL N2  N3  DOUB Y N 42 
A1INL O2  C8  SING N N 43 
A1INL C14 H17 SING N N 44 
A1INL C14 H16 SING N N 45 
A1INL C5  H5  SING N N 46 
A1INL C11 H13 SING N N 47 
A1INL C8  H7  SING N N 48 
A1INL C8  H8  SING N N 49 
A1INL C8  H6  SING N N 50 
A1INL C9  H10 SING N N 51 
A1INL C9  H9  SING N N 52 
A1INL C10 H11 SING N N 53 
A1INL C10 H12 SING N N 54 
A1INL C13 H15 SING N N 55 
A1INL C13 H14 SING N N 56 
A1INL C3  H4  SING N N 57 
A1INL C1  H2  SING N N 58 
A1INL C1  H3  SING N N 59 
A1INL C1  H1  SING N N 60 
A1INL C15 H19 SING N N 61 
A1INL C15 H18 SING N N 62 
A1INL C17 H20 SING N N 63 
A1INL C18 H22 SING N N 64 
A1INL C18 H21 SING N N 65 
A1INL C19 H23 SING N N 66 
A1INL C19 H24 SING N N 67 
A1INL C20 H25 SING N N 68 
A1INL C20 H26 SING N N 69 
A1INL C21 H27 SING N N 70 
A1INL C21 H28 SING N N 71 
A1INL C23 H29 SING N N 72 
A1INL C24 H30 SING N N 73 
A1INL C25 H31 SING N N 74 
A1INL C25 H32 SING N N 75 
A1INL C26 H34 SING N N 76 
A1INL C26 H33 SING N N 77 
A1INL C27 H36 SING N N 78 
A1INL C27 H35 SING N N 79 
A1INL C28 H38 SING N N 80 
A1INL C28 H37 SING N N 81 
A1INL C29 H39 SING N N 82 
A1INL C29 H40 SING N N 83 
# 
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 
A1INL InChI            InChI                1.06  "InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(27(24)37-2)38-16-14-32-19-22(30-31-32)11-8-15-39-29(35)23-12-6-7-13-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1" 
A1INL InChIKey         InChI                1.06  FTHNNQPRXNQXHW-OZXSUGGESA-N                                                                                                                                                                 
A1INL SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                      
A1INL SMILES           CACTVS               3.385 "COc1cc2cc(OCCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                         
A1INL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC)OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5"                                                                                                                      
A1INL SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC)OCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5"                                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INL "Create component" 2024-09-11 PDBE 
A1INL "Initial release"  2025-01-15 RCSB 
# 
