data_A1BS9
# 
_chem_comp.id                                    A1BS9 
_chem_comp.name                                  "(3S,3aR,6aR)-1-[(2-chloro-6-methoxyphenyl)acetyl]octahydrocyclopenta[b]pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        336.813 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS9 
_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        7HXC 
_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 
A1BS9 N1  N1  N  0 1 N N N N N N 11.255 13.789 18.100 -3.075 -2.887 1.422  N1  A1BS9 1  
A1BS9 C4  C1  C  0 1 Y N N N N N 6.888  10.153 26.169 4.377  1.142  -0.054 C4  A1BS9 2  
A1BS9 C5  C2  C  0 1 Y N N N N N 7.633  11.157 25.583 3.074  1.111  0.411  C5  A1BS9 3  
A1BS9 C6  C3  C  0 1 Y N N N N N 8.670  10.877 24.679 2.350  -0.066 0.364  C6  A1BS9 4  
A1BS9 C7  C4  C  0 1 N N N N N N 9.588  11.949 24.141 0.931  -0.099 0.871  C7  A1BS9 5  
A1BS9 C8  C5  C  0 1 N N N N N N 9.187  12.385 22.746 -0.013 0.231  -0.257 C8  A1BS9 6  
A1BS9 C10 C6  C  0 1 N N R N N N 10.756 14.610 20.327 -3.421 -0.500 0.873  C10 A1BS9 7  
A1BS9 C13 C7  C  0 1 N N N N N N 12.955 15.197 21.517 -4.122 1.798  0.139  C13 A1BS9 8  
A1BS9 C15 C8  C  0 1 N N N N N N 11.718 14.392 23.438 -2.275 2.051  -1.433 C15 A1BS9 9  
A1BS9 O2  O1  O  0 1 N N N N N N 10.518 15.908 18.332 -3.681 -2.301 -0.630 O2  A1BS9 10 
A1BS9 C11 C9  C  0 1 N N N N N N 10.841 14.823 18.829 -3.402 -1.960 0.500  C11 A1BS9 11 
A1BS9 C9  C10 C  0 1 N N N N N N 9.641  13.645 20.703 -2.004 -0.007 1.253  C9  A1BS9 12 
A1BS9 C12 C11 C  0 1 N N R N N N 12.017 14.073 21.028 -3.751 0.381  -0.358 C12 A1BS9 13 
A1BS9 C16 C12 C  0 1 N N R N N N 11.483 13.388 22.301 -2.371 0.567  -1.041 C16 A1BS9 14 
A1BS9 C14 C13 C  0 1 N N N N N N 12.974 15.113 23.046 -3.598 2.712  -0.996 C14 A1BS9 15 
A1BS9 N   N2  N  0 1 N N N N N N 10.070 13.100 22.003 -1.342 0.261  -0.036 N   A1BS9 16 
A1BS9 O1  O2  O  0 1 N N N N N N 8.069  12.142 22.322 0.424  0.470  -1.363 O1  A1BS9 17 
A1BS9 C1  C14 C  0 1 Y N N N N N 8.879  9.539  24.322 2.931  -1.216 -0.150 C1  A1BS9 18 
A1BS9 O   O3  O  0 1 N N N N N N 9.856  9.343  23.383 2.223  -2.375 -0.192 O   A1BS9 19 
A1BS9 C   C15 C  0 1 N N N N N N 10.160 8.000  22.996 2.887  -3.521 -0.730 C   A1BS9 20 
A1BS9 CL  CL1 CL 0 0 N N N N N N 7.179  12.805 25.932 2.349  2.551  1.055  CL  A1BS9 21 
A1BS9 C3  C16 C  0 1 Y N N N N N 7.138  8.838  25.829 4.955  -0.002 -0.572 C3  A1BS9 22 
A1BS9 C2  C17 C  0 1 Y N N N N N 8.116  8.528  24.892 4.237  -1.182 -0.616 C2  A1BS9 23 
A1BS9 H14 H1  H  0 1 N N N N N N 11.315 13.871 17.105 -2.852 -2.614 2.326  H14 A1BS9 24 
A1BS9 H13 H2  H  0 1 N N N N N N 11.506 12.930 18.547 -3.066 -3.827 1.183  H13 A1BS9 25 
A1BS9 H8  H3  H  0 1 N N N N N N 6.117  10.394 26.886 4.942  2.062  -0.018 H8  A1BS9 26 
A1BS9 H9  H4  H  0 1 N N N N N N 9.549  12.820 24.811 0.706  -1.094 1.254  H9  A1BS9 27 
A1BS9 H10 H5  H  0 1 N N N N N N 10.615 11.556 24.110 0.813  0.633  1.669  H10 A1BS9 28 
A1BS9 H   H6  H  0 1 N N N N N N 10.518 15.581 20.785 -4.127 -0.316 1.683  H   A1BS9 29 
A1BS9 H16 H7  H  0 1 N N N N N N 13.968 15.048 21.116 -5.202 1.898  0.248  H16 A1BS9 30 
A1BS9 H15 H8  H  0 1 N N N N N N 12.574 16.177 21.195 -3.618 2.024  1.079  H15 A1BS9 31 
A1BS9 H19 H9  H  0 1 N N N N N N 11.852 13.870 24.397 -1.436 2.519  -0.918 H19 A1BS9 32 
A1BS9 H20 H10 H  0 1 N N N N N N 10.875 15.094 23.518 -2.149 2.144  -2.512 H20 A1BS9 33 
A1BS9 H12 H11 H  0 1 N N N N N N 9.547  12.844 19.954 -2.065 0.906  1.845  H12 A1BS9 34 
A1BS9 H11 H12 H  0 1 N N N N N N 8.681  14.173 20.797 -1.468 -0.781 1.803  H11 A1BS9 35 
A1BS9 H1  H13 H  0 1 N N N N N N 12.554 13.358 20.388 -4.510 -0.057 -1.006 H1  A1BS9 36 
A1BS9 H2  H14 H  0 1 N N N N N N 12.043 12.461 22.493 -2.280 -0.074 -1.918 H2  A1BS9 37 
A1BS9 H18 H15 H  0 1 N N N N N N 13.858 14.554 23.387 -4.306 2.734  -1.825 H18 A1BS9 38 
A1BS9 H17 H16 H  0 1 N N N N N N 12.988 16.122 23.484 -3.416 3.719  -0.621 H17 A1BS9 39 
A1BS9 H4  H17 H  0 1 N N N N N N 10.959 8.008  22.240 3.773  -3.740 -0.134 H4  A1BS9 40 
A1BS9 H3  H18 H  0 1 N N N N N N 10.494 7.431  23.877 2.212  -4.376 -0.706 H3  A1BS9 41 
A1BS9 H5  H19 H  0 1 N N N N N N 9.261  7.528  22.574 3.182  -3.320 -1.760 H5  A1BS9 42 
A1BS9 H7  H20 H  0 1 N N N N N N 6.570  8.046  26.294 5.972  0.024  -0.935 H7  A1BS9 43 
A1BS9 H6  H21 H  0 1 N N N N N N 8.283  7.500  24.607 4.691  -2.076 -1.017 H6  A1BS9 44 
# 
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 
A1BS9 C   O   SING N N 1  
A1BS9 O   C1  SING N N 2  
A1BS9 C1  C2  DOUB Y N 3  
A1BS9 C2  C3  SING Y N 4  
A1BS9 C3  C4  DOUB Y N 5  
A1BS9 C4  C5  SING Y N 6  
A1BS9 CL  C5  SING N N 7  
A1BS9 C5  C6  DOUB Y N 8  
A1BS9 C1  C6  SING Y N 9  
A1BS9 C6  C7  SING N N 10 
A1BS9 C7  C8  SING N N 11 
A1BS9 O1  C8  DOUB N N 12 
A1BS9 C8  N   SING N N 13 
A1BS9 N   C9  SING N N 14 
A1BS9 C9  C10 SING N N 15 
A1BS9 C10 C11 SING N N 16 
A1BS9 N1  C11 SING N N 17 
A1BS9 C11 O2  DOUB N N 18 
A1BS9 C12 C10 SING N N 19 
A1BS9 C12 C13 SING N N 20 
A1BS9 C13 C14 SING N N 21 
A1BS9 C14 C15 SING N N 22 
A1BS9 C15 C16 SING N N 23 
A1BS9 C16 C12 SING N N 24 
A1BS9 N   C16 SING N N 25 
A1BS9 N1  H14 SING N N 26 
A1BS9 N1  H13 SING N N 27 
A1BS9 C4  H8  SING N N 28 
A1BS9 C7  H9  SING N N 29 
A1BS9 C7  H10 SING N N 30 
A1BS9 C10 H   SING N N 31 
A1BS9 C13 H16 SING N N 32 
A1BS9 C13 H15 SING N N 33 
A1BS9 C15 H19 SING N N 34 
A1BS9 C15 H20 SING N N 35 
A1BS9 C9  H12 SING N N 36 
A1BS9 C9  H11 SING N N 37 
A1BS9 C12 H1  SING N N 38 
A1BS9 C16 H2  SING N N 39 
A1BS9 C14 H18 SING N N 40 
A1BS9 C14 H17 SING N N 41 
A1BS9 C   H4  SING N N 42 
A1BS9 C   H3  SING N N 43 
A1BS9 C   H5  SING N N 44 
A1BS9 C3  H7  SING N N 45 
A1BS9 C2  H6  SING N N 46 
# 
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 
A1BS9 SMILES           ACDLabs              14.52   "COc1cccc(Cl)c1CC(=O)N1CC(C2CCCC21)C(N)=O"                                                                                                                   
A1BS9 InChI            InChI                1.06    "InChI=1S/C17H21ClN2O3/c1-23-15-7-3-5-13(18)11(15)8-16(21)20-9-12(17(19)22)10-4-2-6-14(10)20/h3,5,7,10,12,14H,2,4,6,8-9H2,1H3,(H2,19,22)/t10-,12-,14-/m1/s1" 
A1BS9 InChIKey         InChI                1.06    DTOZCHLQEGECMY-MPKXVKKWSA-N                                                                                                                                  
A1BS9 SMILES_CANONICAL CACTVS               3.385   "COc1cccc(Cl)c1CC(=O)N2C[C@@H]([C@H]3CCC[C@@H]23)C(N)=O"                                                                                                     
A1BS9 SMILES           CACTVS               3.385   "COc1cccc(Cl)c1CC(=O)N2C[CH]([CH]3CCC[CH]23)C(N)=O"                                                                                                          
A1BS9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1CC(=O)N2C[C@@H]([C@@H]3[C@H]2CCC3)C(=O)N)Cl"                                                                                                     
A1BS9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1CC(=O)N2CC(C3C2CCC3)C(=O)N)Cl"                                                                                                                   
# 
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 
A1BS9 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,3aR,6aR)-1-[(2-chloro-6-methoxyphenyl)acetyl]octahydrocyclopenta[b]pyrrole-3-carboxamide"                                                    
A1BS9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},3~{a}~{R},6~{a}~{R})-1-[2-(2-chloranyl-6-methoxy-phenyl)ethanoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrole-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 
A1BS9 "Create component" 2025-01-15 RCSB 
A1BS9 "Initial release"  2025-02-26 RCSB 
# 
