data_A1BOI
# 
_chem_comp.id                                    A1BOI 
_chem_comp.name                                  "(3S)-1-[(2S)-2-(2-methoxyphenyl)propyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOI 
_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        7HXU 
_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 
A1BOI N1  N1  N 0 1 N N N N N N 11.080 15.433 17.276 5.754  -0.980 0.382  N1  A1BOI 1  
A1BOI C4  C1  C 0 1 Y N N N N N 6.417  13.195 25.390 -4.333 1.500  -0.847 C4  A1BOI 2  
A1BOI C5  C2  C 0 1 Y N N N N N 7.255  13.927 24.568 -3.005 1.495  -0.462 C5  A1BOI 3  
A1BOI C6  C3  C 0 1 Y N N N N N 8.135  13.288 23.701 -2.432 0.340  0.031  C6  A1BOI 4  
A1BOI C7  C4  C 0 1 N N S N N N 9.154  14.041 22.864 -0.984 0.335  0.450  C7  A1BOI 5  
A1BOI C8  C5  C 0 1 N N N N N N 10.567 13.881 23.408 -0.773 1.358  1.568  C8  A1BOI 6  
A1BOI C10 C6  C 0 1 N N N N N N 9.227  15.993 20.197 2.099  -0.647 -0.518 C10 A1BOI 7  
A1BOI C13 C7  C 0 1 N N N N N N 11.401 16.965 20.443 3.449  1.099  0.421  C13 A1BOI 8  
A1BOI O2  O1  O 0 1 N N N N N N 11.182 17.174 22.871 1.633  2.700  0.363  O2  A1BOI 9  
A1BOI C14 C8  C 0 1 N N N N N N 10.761 16.783 21.789 2.040  1.578  0.146  C14 A1BOI 10 
A1BOI C11 C9  C 0 1 N N S N N N 10.611 15.983 19.564 3.340  -0.443 0.379  C11 A1BOI 11 
A1BOI C12 C10 C 0 1 N N N N N N 10.574 16.335 18.088 4.566  -1.053 -0.250 C12 A1BOI 12 
A1BOI O1  O2  O 0 1 N N N N N N 10.033 17.375 17.691 4.483  -1.610 -1.324 O1  A1BOI 13 
A1BOI N   N2  N 0 1 N N N N N N 9.589  16.140 21.608 1.306  0.580  -0.373 N   A1BOI 14 
A1BOI C9  C11 C 0 1 N N N N N N 8.829  15.524 22.694 -0.106 0.700  -0.748 C9  A1BOI 15 
A1BOI C1  C12 C 0 1 Y N N N N N 8.102  11.898 23.637 -3.190 -0.817 0.142  C1  A1BOI 16 
A1BOI O   O3  O 0 1 N N N N N N 8.846  11.345 22.631 -2.627 -1.957 0.622  O   A1BOI 17 
A1BOI C   C13 C 0 1 N N N N N N 9.619  10.198 22.933 -3.466 -3.111 0.702  C   A1BOI 18 
A1BOI C3  C14 C 0 1 Y N N N N N 6.442  11.826 25.358 -5.093 0.351  -0.732 C3  A1BOI 19 
A1BOI C2  C15 C 0 1 Y N N N N N 7.273  11.165 24.471 -4.523 -0.809 -0.244 C2  A1BOI 20 
A1BOI H17 H1  H 0 1 N N N N N N 11.038 15.571 16.286 5.821  -0.534 1.241  H17 A1BOI 21 
A1BOI H16 H2  H 0 1 N N N N N N 11.507 14.609 17.648 6.543  -1.376 -0.021 H16 A1BOI 22 
A1BOI H7  H3  H 0 1 N N N N N N 5.740  13.705 26.060 -4.779 2.405  -1.233 H7  A1BOI 23 
A1BOI H8  H4  H 0 1 N N N N N N 7.226  15.006 24.600 -2.415 2.396  -0.549 H8  A1BOI 24 
A1BOI H   H5  H 0 1 N N N N N N 9.142  13.592 21.860 -0.713 -0.658 0.810  H   A1BOI 25 
A1BOI H11 H6  H 0 1 N N N N N N 11.270 14.441 22.774 -1.044 2.351  1.208  H11 A1BOI 26 
A1BOI H10 H7  H 0 1 N N N N N N 10.610 14.271 24.436 -1.399 1.098  2.421  H10 A1BOI 27 
A1BOI H9  H8  H 0 1 N N N N N N 10.841 12.816 23.408 0.274  1.355  1.871  H9  A1BOI 28 
A1BOI H15 H9  H 0 1 N N N N N N 8.687  15.053 20.011 2.402  -0.780 -1.556 H15 A1BOI 29 
A1BOI H14 H10 H 0 1 N N N N N N 8.622  16.840 19.841 1.526  -1.510 -0.179 H14 A1BOI 30 
A1BOI H18 H11 H 0 1 N N N N N N 12.469 16.702 20.472 4.130  1.455  -0.352 H18 A1BOI 31 
A1BOI H19 H12 H 0 1 N N N N N N 11.287 17.999 20.085 3.781  1.434  1.404  H19 A1BOI 32 
A1BOI H1  H13 H 0 1 N N N N N N 11.047 14.980 19.679 3.171  -0.849 1.377  H1  A1BOI 33 
A1BOI H13 H14 H 0 1 N N N N N N 7.756  15.628 22.477 -0.321 0.024  -1.576 H13 A1BOI 34 
A1BOI H12 H15 H 0 1 N N N N N N 9.066  16.047 23.632 -0.314 1.726  -1.053 H12 A1BOI 35 
A1BOI H2  H16 H 0 1 N N N N N N 10.158 9.871  22.032 -2.895 -3.949 1.101  H2  A1BOI 36 
A1BOI H3  H17 H 0 1 N N N N N N 10.343 10.442 23.725 -4.310 -2.902 1.360  H3  A1BOI 37 
A1BOI H4  H18 H 0 1 N N N N N N 8.957  9.390  23.278 -3.834 -3.362 -0.292 H4  A1BOI 38 
A1BOI H6  H19 H 0 1 N N N N N N 5.811  11.260 26.027 -6.130 0.357  -1.033 H6  A1BOI 39 
A1BOI H5  H20 H 0 1 N N N N N N 7.276  10.086 24.429 -5.115 -1.708 -0.159 H5  A1BOI 40 
# 
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 
A1BOI C   O   SING N N 1  
A1BOI O   C1  SING N N 2  
A1BOI C1  C2  DOUB Y N 3  
A1BOI C2  C3  SING Y N 4  
A1BOI C3  C4  DOUB Y N 5  
A1BOI C4  C5  SING Y N 6  
A1BOI C5  C6  DOUB Y N 7  
A1BOI C1  C6  SING Y N 8  
A1BOI C6  C7  SING N N 9  
A1BOI C8  C7  SING N N 10 
A1BOI C7  C9  SING N N 11 
A1BOI C9  N   SING N N 12 
A1BOI N   C10 SING N N 13 
A1BOI C10 C11 SING N N 14 
A1BOI C12 C11 SING N N 15 
A1BOI N1  C12 SING N N 16 
A1BOI O1  C12 DOUB N N 17 
A1BOI C11 C13 SING N N 18 
A1BOI C13 C14 SING N N 19 
A1BOI N   C14 SING N N 20 
A1BOI C14 O2  DOUB N N 21 
A1BOI N1  H17 SING N N 22 
A1BOI N1  H16 SING N N 23 
A1BOI C4  H7  SING N N 24 
A1BOI C5  H8  SING N N 25 
A1BOI C7  H   SING N N 26 
A1BOI C8  H11 SING N N 27 
A1BOI C8  H10 SING N N 28 
A1BOI C8  H9  SING N N 29 
A1BOI C10 H15 SING N N 30 
A1BOI C10 H14 SING N N 31 
A1BOI C13 H18 SING N N 32 
A1BOI C13 H19 SING N N 33 
A1BOI C11 H1  SING N N 34 
A1BOI C9  H13 SING N N 35 
A1BOI C9  H12 SING N N 36 
A1BOI C   H2  SING N N 37 
A1BOI C   H3  SING N N 38 
A1BOI C   H4  SING N N 39 
A1BOI C3  H6  SING N N 40 
A1BOI C2  H5  SING N N 41 
# 
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 
A1BOI SMILES           ACDLabs              14.52   "CC(CN1CC(CC1=O)C(N)=O)c1ccccc1OC"                                                                                                
A1BOI InChI            InChI                1.06    "InChI=1S/C15H20N2O3/c1-10(12-5-3-4-6-13(12)20-2)8-17-9-11(15(16)19)7-14(17)18/h3-6,10-11H,7-9H2,1-2H3,(H2,16,19)/t10-,11+/m1/s1" 
A1BOI InChIKey         InChI                1.06    ASBZZTIQOPLUGG-MNOVXSKESA-N                                                                                                       
A1BOI SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@H](C)CN2C[C@H](CC2=O)C(N)=O"                                                                                        
A1BOI SMILES           CACTVS               3.385   "COc1ccccc1[CH](C)CN2C[CH](CC2=O)C(N)=O"                                                                                          
A1BOI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](CN1C[C@H](CC1=O)C(=O)N)c2ccccc2OC"                                                                                        
A1BOI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CN1CC(CC1=O)C(=O)N)c2ccccc2OC"                                                                                                
# 
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 
A1BOI "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-(2-methoxyphenyl)propyl]-5-oxopyrrolidine-3-carboxamide"                  
A1BOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-(2-methoxyphenyl)propyl]-5-oxidanylidene-pyrrolidine-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 
A1BOI "Create component" 2025-01-10 RCSB 
A1BOI "Initial release"  2025-02-26 RCSB 
# 
