data_A1IG3
# 
_chem_comp.id                                    A1IG3 
_chem_comp.name                                  "(4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(4aS,8aR)-6-(4-benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-03 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        433.543 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG3 
_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        9FY5 
_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 
A1IG3 C7  C1  C 0 1 Y N N N N N 130.006 19.938 -6.186  -3.834 -1.487 0.451  C7  A1IG3 1  
A1IG3 C8  C2  C 0 1 Y N N N N N 130.385 20.680 -7.296  -3.839 -1.961 -0.848 C8  A1IG3 2  
A1IG3 N2  N1  N 0 1 N N N N N N 124.998 20.585 -4.873  0.513  1.087  -0.397 N2  A1IG3 3  
A1IG3 C9  C3  C 0 1 Y N N N N N 131.016 20.073 -8.368  -4.220 -3.264 -1.108 C9  A1IG3 4  
A1IG3 C1  C4  C 0 1 N N N N N N 123.680 20.895 -4.862  1.750  1.478  -0.031 C1  A1IG3 5  
A1IG3 C5  C5  C 0 1 N N N N N N 127.867 20.086 -4.759  -2.180 0.280  -0.088 C5  A1IG3 6  
A1IG3 C6  C6  C 0 1 N N N N N N 129.307 20.602 -5.009  -3.425 -0.065 0.733  C6  A1IG3 7  
A1IG3 C4  C7  C 0 1 N N N N N N 127.146 20.941 -3.717  -1.766 1.725  0.198  C4  A1IG3 8  
A1IG3 C3  C8  C 0 1 N N N N N N 125.689 20.516 -3.581  -0.541 2.078  -0.652 C3  A1IG3 9  
A1IG3 C10 C9  C 0 1 Y N N N N N 131.283 18.722 -8.342  -4.596 -4.094 -0.068 C10 A1IG3 10 
A1IG3 C11 C10 C 0 1 Y N N N N N 130.912 17.974 -7.247  -4.590 -3.621 1.230  C11 A1IG3 11 
A1IG3 C12 C11 C 0 1 Y N N N N N 130.275 18.576 -6.175  -4.211 -2.317 1.490  C12 A1IG3 12 
A1IG3 C13 C12 C 0 1 Y N N N N N 130.204 20.619 -3.779  -4.549 0.866  0.356  C13 A1IG3 13 
A1IG3 C14 C13 C 0 1 Y N N N N N 130.156 19.595 -2.842  -5.187 1.609  1.332  C14 A1IG3 14 
A1IG3 C15 C14 C 0 1 Y N N N N N 131.018 19.587 -1.758  -6.218 2.462  0.986  C15 A1IG3 15 
A1IG3 C16 C15 C 0 1 Y N N N N N 131.939 20.599 -1.596  -6.611 2.573  -0.335 C16 A1IG3 16 
A1IG3 C17 C16 C 0 1 Y N N N N N 131.995 21.623 -2.514  -5.972 1.830  -1.310 C17 A1IG3 17 
A1IG3 C18 C17 C 0 1 Y N N N N N 131.131 21.639 -3.597  -4.938 0.980  -0.965 C18 A1IG3 18 
A1IG3 C19 C18 C 0 1 N N N N N N 127.089 20.112 -6.076  -1.039 -0.665 0.295  C19 A1IG3 19 
A1IG3 C20 C19 C 0 1 N N N N N N 125.646 19.682 -5.833  0.194  -0.339 -0.553 C20 A1IG3 20 
A1IG3 C23 C20 C 0 1 N N N N N N 121.673 20.944 -6.277  4.020  0.855  0.643  C23 A1IG3 21 
A1IG3 C24 C21 C 0 1 N N R N N N 121.368 20.209 -7.576  5.208  0.820  -0.327 C24 A1IG3 22 
A1IG3 C25 C22 C 0 1 N N S N N N 121.962 20.948 -8.763  5.175  -0.475 -1.137 C25 A1IG3 23 
A1IG3 C26 C23 C 0 1 N N N N N N 123.431 21.254 -8.541  3.865  -0.617 -1.899 C26 A1IG3 24 
A1IG3 C27 C24 C 0 1 N N N N N N 123.686 21.878 -7.169  2.685  -0.605 -0.923 C27 A1IG3 25 
A1IG3 C29 C25 C 0 1 N N N N N N 119.905 21.924 -9.382  6.714  -1.625 0.265  C29 A1IG3 26 
A1IG3 C30 C26 C 0 1 N N N N N N 119.212 20.796 -8.666  7.120  -0.266 0.761  C30 A1IG3 27 
A1IG3 N22 N2  N 0 1 N N N N N N 123.122 21.044 -6.098  2.779  0.610  -0.100 N22 A1IG3 28 
A1IG3 N31 N3  N 0 1 N N N N N N 119.928 20.081 -7.801  6.444  0.850  0.463  N31 A1IG3 29 
A1IG3 O21 O1  O 0 1 N N N N N N 123.038 21.008 -3.829  1.938  2.613  0.361  O21 A1IG3 30 
A1IG3 O28 O2  O 0 1 N N N N N N 121.245 22.170 -8.955  5.382  -1.580 -0.258 O28 A1IG3 31 
A1IG3 O32 O3  O 0 1 N N N N N N 118.049 20.527 -8.934  8.106  -0.177 1.462  O32 A1IG3 32 
A1IG3 H41 H1  H 0 1 N N N N N N 130.186 21.741 -7.324  -3.545 -1.312 -1.660 H41 A1IG3 33 
A1IG3 H42 H2  H 0 1 N N N N N N 131.300 20.661 -9.228  -4.224 -3.633 -2.123 H42 A1IG3 34 
A1IG3 H39 H3  H 0 1 N N N N N N 127.921 19.049 -4.396  -2.403 0.169  -1.149 H39 A1IG3 35 
A1IG3 H40 H4  H 0 1 N N N N N N 129.187 21.657 -5.298  -3.202 0.045  1.794  H40 A1IG3 36 
A1IG3 H38 H5  H 0 1 N N N N N N 127.186 21.996 -4.026  -2.588 2.396  -0.053 H38 A1IG3 37 
A1IG3 H37 H6  H 0 1 N N N N N N 127.648 20.824 -2.745  -1.519 1.831  1.254  H37 A1IG3 38 
A1IG3 H36 H7  H 0 1 N N N N N N 125.185 21.184 -2.867  -0.182 3.071  -0.380 H36 A1IG3 39 
A1IG3 H35 H8  H 0 1 N N N N N N 125.649 19.482 -3.207  -0.811 2.061  -1.707 H35 A1IG3 40 
A1IG3 H43 H9  H 0 1 N N N N N N 131.781 18.251 -9.177  -4.894 -5.112 -0.271 H43 A1IG3 41 
A1IG3 H44 H10 H 0 1 N N N N N N 131.119 16.914 -7.224  -4.885 -4.269 2.042  H44 A1IG3 42 
A1IG3 H45 H11 H 0 1 N N N N N N 129.985 17.980 -5.322  -4.207 -1.948 2.505  H45 A1IG3 43 
A1IG3 H46 H12 H 0 1 N N N N N N 129.439 18.796 -2.960  -4.880 1.522  2.364  H46 A1IG3 44 
A1IG3 H47 H13 H 0 1 N N N N N N 130.968 18.785 -1.037  -6.717 3.042  1.748  H47 A1IG3 45 
A1IG3 H48 H14 H 0 1 N N N N N N 132.614 20.589 -0.753  -7.417 3.239  -0.604 H48 A1IG3 46 
A1IG3 H49 H15 H 0 1 N N N N N N 132.716 22.418 -2.390  -6.279 1.917  -2.342 H49 A1IG3 47 
A1IG3 H50 H16 H 0 1 N N N N N N 131.178 22.452 -4.307  -4.436 0.403  -1.728 H50 A1IG3 48 
A1IG3 H52 H17 H 0 1 N N N N N N 127.102 21.132 -6.487  -0.799 -0.537 1.350  H52 A1IG3 49 
A1IG3 H51 H18 H 0 1 N N N N N N 127.560 19.422 -6.792  -1.344 -1.696 0.113  H51 A1IG3 50 
A1IG3 H53 H19 H 0 1 N N N N N N 125.636 18.658 -5.431  -0.016 -0.553 -1.601 H53 A1IG3 51 
A1IG3 H54 H20 H 0 1 N N N N N N 125.095 19.708 -6.785  1.038  -0.941 -0.217 H54 A1IG3 52 
A1IG3 H56 H21 H 0 1 N N N N N N 121.237 20.391 -5.432  4.148  0.084  1.403  H56 A1IG3 53 
A1IG3 H55 H22 H 0 1 N N N N N N 121.239 21.954 -6.317  3.970  1.833  1.122  H55 A1IG3 54 
A1IG3 H34 H23 H 0 1 N N N N N N 121.819 19.207 -7.525  5.166  1.679  -0.997 H34 A1IG3 55 
A1IG3 H33 H24 H 0 1 N N N N N N 121.865 20.314 -9.656  5.996  -0.459 -1.854 H33 A1IG3 56 
A1IG3 H58 H25 H 0 1 N N N N N N 124.004 20.318 -8.617  3.762  0.211  -2.600 H58 A1IG3 57 
A1IG3 H57 H26 H 0 1 N N N N N N 123.769 21.955 -9.318  3.868  -1.557 -2.451 H57 A1IG3 58 
A1IG3 H60 H27 H 0 1 N N N N N N 123.219 22.873 -7.134  1.747  -0.601 -1.479 H60 A1IG3 59 
A1IG3 H59 H28 H 0 1 N N N N N N 124.771 21.977 -7.015  2.728  -1.487 -0.283 H59 A1IG3 60 
A1IG3 H62 H29 H 0 1 N N N N N N 119.321 22.842 -9.221  7.399  -1.944 -0.520 H62 A1IG3 61 
A1IG3 H61 H30 H 0 1 N N N N N N 119.926 21.686 -10.456 6.752  -2.337 1.090  H61 A1IG3 62 
A1IG3 H63 H31 H 0 1 N N N N N N 119.440 19.398 -7.258  6.781  1.703  0.779  H63 A1IG3 63 
# 
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 
A1IG3 C1  N2  SING N N 1  
A1IG3 C1  O21 DOUB N N 2  
A1IG3 C1  N22 SING N N 3  
A1IG3 N2  C3  SING N N 4  
A1IG3 N2  C20 SING N N 5  
A1IG3 C3  C4  SING N N 6  
A1IG3 C4  C5  SING N N 7  
A1IG3 C5  C6  SING N N 8  
A1IG3 C5  C19 SING N N 9  
A1IG3 C6  C7  SING N N 10 
A1IG3 C6  C13 SING N N 11 
A1IG3 C7  C8  DOUB Y N 12 
A1IG3 C7  C12 SING Y N 13 
A1IG3 C8  C9  SING Y N 14 
A1IG3 C9  C10 DOUB Y N 15 
A1IG3 C10 C11 SING Y N 16 
A1IG3 C11 C12 DOUB Y N 17 
A1IG3 C13 C14 DOUB Y N 18 
A1IG3 C13 C18 SING Y N 19 
A1IG3 C14 C15 SING Y N 20 
A1IG3 C15 C16 DOUB Y N 21 
A1IG3 C16 C17 SING Y N 22 
A1IG3 C17 C18 DOUB Y N 23 
A1IG3 C19 C20 SING N N 24 
A1IG3 N22 C23 SING N N 25 
A1IG3 N22 C27 SING N N 26 
A1IG3 C23 C24 SING N N 27 
A1IG3 C24 C25 SING N N 28 
A1IG3 C24 N31 SING N N 29 
A1IG3 C25 C26 SING N N 30 
A1IG3 C25 O28 SING N N 31 
A1IG3 C26 C27 SING N N 32 
A1IG3 O28 C29 SING N N 33 
A1IG3 C29 C30 SING N N 34 
A1IG3 C30 N31 SING N N 35 
A1IG3 C30 O32 DOUB N N 36 
A1IG3 C8  H41 SING N N 37 
A1IG3 C9  H42 SING N N 38 
A1IG3 C5  H39 SING N N 39 
A1IG3 C6  H40 SING N N 40 
A1IG3 C4  H38 SING N N 41 
A1IG3 C4  H37 SING N N 42 
A1IG3 C3  H36 SING N N 43 
A1IG3 C3  H35 SING N N 44 
A1IG3 C10 H43 SING N N 45 
A1IG3 C11 H44 SING N N 46 
A1IG3 C12 H45 SING N N 47 
A1IG3 C14 H46 SING N N 48 
A1IG3 C15 H47 SING N N 49 
A1IG3 C16 H48 SING N N 50 
A1IG3 C17 H49 SING N N 51 
A1IG3 C18 H50 SING N N 52 
A1IG3 C19 H52 SING N N 53 
A1IG3 C19 H51 SING N N 54 
A1IG3 C20 H53 SING N N 55 
A1IG3 C20 H54 SING N N 56 
A1IG3 C23 H56 SING N N 57 
A1IG3 C23 H55 SING N N 58 
A1IG3 C24 H34 SING N N 59 
A1IG3 C25 H33 SING N N 60 
A1IG3 C26 H58 SING N N 61 
A1IG3 C26 H57 SING N N 62 
A1IG3 C27 H60 SING N N 63 
A1IG3 C27 H59 SING N N 64 
A1IG3 C29 H62 SING N N 65 
A1IG3 C29 H61 SING N N 66 
A1IG3 N31 H63 SING N N 67 
# 
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 
A1IG3 InChI            InChI                1.06  "InChI=1S/C26H31N3O3/c30-24-18-32-23-13-16-29(17-22(23)27-24)26(31)28-14-11-21(12-15-28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-23,25H,11-18H2,(H,27,30)" 
A1IG3 InChIKey         InChI                1.06  ARSYSYCENXVYHJ-UHFFFAOYSA-N                                                                                                                                    
A1IG3 SMILES_CANONICAL CACTVS               3.385 "O=C1CO[C@H]2CCN(C[C@H]2N1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5"                                                                                                 
A1IG3 SMILES           CACTVS               3.385 "O=C1CO[CH]2CCN(C[CH]2N1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5"                                                                                                   
A1IG3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=O)CO5"                                                                                            
A1IG3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CCC5C(C4)NC(=O)CO5"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IG3 
_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        "(4~{a}~{R},8~{a}~{S})-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IG3 "Create component" 2024-07-03 PDBE 
A1IG3 "Initial release"  2024-12-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IG3 
_pdbx_chem_comp_synonyms.name         "(4aS,8aR)-6-(4-benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
