data_A1B4W
# 
_chem_comp.id                                    A1B4W 
_chem_comp.name                                  "(3S,4aR,8aR)-1-[(4-methoxypyridin-3-yl)acetyl]decahydroquinoline-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        331.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4W 
_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        7I6H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B4W N1  N1  N 0 1 N N N N N N 25.207 13.884 10.287 0.992  0.205  1.066  N1  A1B4W 1  
A1B4W C4  C1  C 0 1 Y N N N N N 27.571 11.191 7.425  -3.495 0.879  1.542  C4  A1B4W 2  
A1B4W C5  C2  C 0 1 Y N N N N N 26.485 10.999 8.255  -2.720 0.062  0.745  C5  A1B4W 3  
A1B4W C6  C3  C 0 1 N N N N N N 25.530 12.115 8.604  -1.389 -0.445 1.238  C6  A1B4W 4  
A1B4W C7  C4  C 0 1 N N N N N N 25.914 12.785 9.909  -0.292 0.464  0.747  C7  A1B4W 5  
A1B4W C8  C5  C 0 1 N N N N N N 25.369 14.445 11.630 1.344  -0.960 1.892  C8  A1B4W 6  
A1B4W C10 C6  C 0 1 N N N N N N 24.156 14.602 13.883 1.798  -2.384 -0.087 C10 A1B4W 7  
A1B4W C13 C7  C 0 1 N N N N N N 21.853 15.567 9.519  4.269  1.093  -0.590 C13 A1B4W 8  
A1B4W C15 C8  C 0 1 N N N N N N 23.319 15.572 7.427  2.692  3.026  -0.825 C15 A1B4W 9  
A1B4W C17 C9  C 0 1 N N R N N N 24.090 14.460 9.503  2.076  1.073  0.594  C17 A1B4W 10 
A1B4W O2  O1  O 0 1 N N N N N N 24.545 15.742 14.166 2.267  -2.117 -1.173 O2  A1B4W 11 
A1B4W N2  N2  N 0 1 N N N N N N 23.778 13.720 14.797 0.738  -3.211 0.004  N2  A1B4W 12 
A1B4W C9  C10 C 0 1 N N S N N N 24.111 14.122 12.443 2.401  -1.792 1.161  C9  A1B4W 13 
A1B4W C11 C11 C 0 1 N N N N N N 22.844 14.591 11.692 3.588  -0.901 0.780  C11 A1B4W 14 
A1B4W C12 C12 C 0 1 N N S N N N 23.109 15.282 10.351 3.102  0.211  -0.148 C12 A1B4W 15 
A1B4W C16 C13 C 0 1 N N N N N N 24.549 15.316 8.323  1.535  2.137  -0.360 C16 A1B4W 16 
A1B4W C14 C14 C 0 1 N N N N N N 22.197 16.291 8.193  3.745  2.176  -1.538 C14 A1B4W 17 
A1B4W O1  O2  O 0 1 N N N N N N 26.805 12.322 10.612 -0.564 1.429  0.064  O1  A1B4W 18 
A1B4W C1  C15 C 0 1 Y N N N N N 26.239 9.689  8.667  -3.184 -0.288 -0.520 C1  A1B4W 19 
A1B4W O   O3  O 0 1 N N N N N N 25.134 9.538  9.468  -2.451 -1.090 -1.334 O   A1B4W 20 
A1B4W C   C16 C 0 1 N N N N N N 24.707 8.216  9.803  -3.006 -1.397 -2.614 C   A1B4W 21 
A1B4W N   N3  N 0 1 Y N N N N N 28.369 10.221 6.976  -4.664 1.322  1.121  N   A1B4W 22 
A1B4W C3  C17 C 0 1 Y N N N N N 28.096 8.978  7.379  -5.140 1.009  -0.069 C3  A1B4W 23 
A1B4W C2  C18 C 0 1 Y N N N N N 27.057 8.656  8.235  -4.420 0.205  -0.930 C2  A1B4W 24 
A1B4W H8  H1  H 0 1 N N N N N N 27.791 12.202 7.116  -3.142 1.155  2.525  H8  A1B4W 25 
A1B4W H9  H2  H 0 1 N N N N N N 25.546 12.864 7.799  -1.387 -0.462 2.328  H9  A1B4W 26 
A1B4W H10 H3  H 0 1 N N N N N N 24.515 11.701 8.699  -1.222 -1.454 0.859  H10 A1B4W 27 
A1B4W H11 H4  H 0 1 N N N N N N 26.250 13.999 12.115 1.745  -0.621 2.848  H11 A1B4W 28 
A1B4W H12 H5  H 0 1 N N N N N N 25.499 15.535 11.564 0.456  -1.568 2.063  H12 A1B4W 29 
A1B4W H18 H6  H 0 1 N N N N N N 21.356 14.614 9.286  4.723  1.562  0.283  H18 A1B4W 30 
A1B4W H17 H7  H 0 1 N N N N N N 21.173 16.202 10.106 5.013  0.486  -1.106 H17 A1B4W 31 
A1B4W H22 H8  H 0 1 N N N N N N 22.939 14.607 7.060  2.314  3.784  -1.510 H22 A1B4W 32 
A1B4W H21 H9  H 0 1 N N N N N N 23.624 16.195 6.573  3.145  3.512  0.039  H21 A1B4W 33 
A1B4W H2  H10 H 0 1 N N N N N N 23.518 13.620 9.082  2.553  1.555  1.447  H2  A1B4W 34 
A1B4W H13 H11 H 0 1 N N N N N N 23.800 13.964 15.766 0.350  -3.592 -0.799 H13 A1B4W 35 
A1B4W H14 H12 H 0 1 N N N N N N 23.471 12.810 14.517 0.363  -3.425 0.873  H14 A1B4W 36 
A1B4W H   H13 H 0 1 N N N N N N 24.049 13.025 12.486 2.746  -2.595 1.813  H   A1B4W 37 
A1B4W H16 H14 H 0 1 N N N N N N 22.212 13.710 11.504 4.017  -0.462 1.681  H16 A1B4W 38 
A1B4W H15 H15 H 0 1 N N N N N N 22.304 15.297 12.340 4.343  -1.499 0.271  H15 A1B4W 39 
A1B4W H1  H16 H 0 1 N N N N N N 23.589 16.248 10.566 2.635  -0.231 -1.028 H1  A1B4W 40 
A1B4W H24 H17 H 0 1 N N N N N N 25.325 14.784 7.753  0.792  2.746  0.156  H24 A1B4W 41 
A1B4W H23 H18 H 0 1 N N N N N N 24.953 16.272 8.688  1.076  1.654  -1.223 H23 A1B4W 42 
A1B4W H20 H19 H 0 1 N N N N N N 21.298 16.323 7.561  4.572  2.813  -1.852 H20 A1B4W 43 
A1B4W H19 H20 H 0 1 N N N N N N 22.522 17.317 8.421  3.298  1.706  -2.414 H19 A1B4W 44 
A1B4W H4  H21 H 0 1 N N N N N N 23.816 8.270  10.446 -3.961 -1.907 -2.483 H4  A1B4W 45 
A1B4W H5  H22 H 0 1 N N N N N N 24.463 7.665  8.883  -3.161 -0.475 -3.174 H5  A1B4W 46 
A1B4W H3  H23 H 0 1 N N N N N N 25.514 7.695  10.339 -2.321 -2.044 -3.161 H3  A1B4W 47 
A1B4W H7  H24 H 0 1 N N N N N N 28.722 8.177  7.016  -6.102 1.392  -0.376 H7  A1B4W 48 
A1B4W H6  H25 H 0 1 N N N N N N 26.890 7.638  8.555  -4.814 -0.044 -1.904 H6  A1B4W 49 
# 
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 
A1B4W C   O   SING N N 1  
A1B4W O   C1  SING N N 2  
A1B4W C1  C2  DOUB Y N 3  
A1B4W C2  C3  SING Y N 4  
A1B4W C3  N   DOUB Y N 5  
A1B4W N   C4  SING Y N 6  
A1B4W C4  C5  DOUB Y N 7  
A1B4W C1  C5  SING Y N 8  
A1B4W C5  C6  SING N N 9  
A1B4W C6  C7  SING N N 10 
A1B4W O1  C7  DOUB N N 11 
A1B4W C7  N1  SING N N 12 
A1B4W N1  C8  SING N N 13 
A1B4W C8  C9  SING N N 14 
A1B4W C9  C10 SING N N 15 
A1B4W N2  C10 SING N N 16 
A1B4W C10 O2  DOUB N N 17 
A1B4W C11 C9  SING N N 18 
A1B4W C12 C11 SING N N 19 
A1B4W C12 C13 SING N N 20 
A1B4W C13 C14 SING N N 21 
A1B4W C14 C15 SING N N 22 
A1B4W C15 C16 SING N N 23 
A1B4W C16 C17 SING N N 24 
A1B4W C17 C12 SING N N 25 
A1B4W N1  C17 SING N N 26 
A1B4W C4  H8  SING N N 27 
A1B4W C6  H9  SING N N 28 
A1B4W C6  H10 SING N N 29 
A1B4W C8  H11 SING N N 30 
A1B4W C8  H12 SING N N 31 
A1B4W C13 H18 SING N N 32 
A1B4W C13 H17 SING N N 33 
A1B4W C15 H22 SING N N 34 
A1B4W C15 H21 SING N N 35 
A1B4W C17 H2  SING N N 36 
A1B4W N2  H13 SING N N 37 
A1B4W N2  H14 SING N N 38 
A1B4W C9  H   SING N N 39 
A1B4W C11 H16 SING N N 40 
A1B4W C11 H15 SING N N 41 
A1B4W C12 H1  SING N N 42 
A1B4W C16 H24 SING N N 43 
A1B4W C16 H23 SING N N 44 
A1B4W C14 H20 SING N N 45 
A1B4W C14 H19 SING N N 46 
A1B4W C   H4  SING N N 47 
A1B4W C   H5  SING N N 48 
A1B4W C   H3  SING N N 49 
A1B4W C3  H7  SING N N 50 
A1B4W C2  H6  SING N N 51 
# 
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 
A1B4W SMILES           ACDLabs              14.52   "COc1ccncc1CC(=O)N1CC(CC2CCCCC21)C(N)=O"                                                                                                                        
A1B4W InChI            InChI                1.06    "InChI=1S/C18H25N3O3/c1-24-16-6-7-20-10-13(16)9-17(22)21-11-14(18(19)23)8-12-4-2-3-5-15(12)21/h6-7,10,12,14-15H,2-5,8-9,11H2,1H3,(H2,19,23)/t12-,14+,15-/m1/s1" 
A1B4W InChIKey         InChI                1.06    MXUBGPXGMPSEFG-VHDGCEQUSA-N                                                                                                                                     
A1B4W SMILES_CANONICAL CACTVS               3.385   "COc1ccncc1CC(=O)N2C[C@H](C[C@@H]3CCCC[C@@H]23)C(N)=O"                                                                                                          
A1B4W SMILES           CACTVS               3.385   "COc1ccncc1CC(=O)N2C[CH](C[CH]3CCCC[CH]23)C(N)=O"                                                                                                               
A1B4W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=O)N2C[C@H](C[C@H]3[C@H]2CCCC3)C(=O)N"                                                                                                            
A1B4W SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=O)N2CC(CC3C2CCCC3)C(=O)N"                                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B4W "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,4aR,8aR)-1-[(4-methoxypyridin-3-yl)acetyl]decahydroquinoline-3-carboxamide"                                                    
A1B4W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},4~{a}~{S},8~{a}~{R})-1-[2-(4-methoxypyridin-3-yl)ethanoyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-quinoline-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B4W "Create component" 2025-03-24 RCSB 
A1B4W "Initial release"  2025-04-02 RCSB 
# 
