data_A1BQP
# 
_chem_comp.id                                    A1BQP 
_chem_comp.name                                  "(3S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        278.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQP 
_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        7HXK 
_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 
A1BQP N1  N1  N 0 1 N N N N N N 11.144 15.534 17.423 5.924  -0.018 0.407  N1  A1BQP 1  
A1BQP C4  C1  C 0 1 Y N N N N N 5.974  13.030 25.703 -4.117 -2.221 -0.221 C4  A1BQP 2  
A1BQP C5  C2  C 0 1 Y N N N N N 6.595  13.961 24.892 -2.796 -1.950 0.089  C5  A1BQP 3  
A1BQP C6  C3  C 0 1 Y N N N N N 7.530  13.573 23.938 -2.372 -0.643 0.227  C6  A1BQP 4  
A1BQP C7  C4  C 0 1 N N R N N N 8.109  14.584 22.967 -0.933 -0.348 0.564  C7  A1BQP 5  
A1BQP C8  C5  C 0 1 N N N N N N 9.627  14.630 23.087 -0.152 -0.082 -0.724 C8  A1BQP 6  
A1BQP C10 C6  C 0 1 N N S N N N 11.042 15.742 19.821 3.454  -0.139 0.476  C10 A1BQP 7  
A1BQP C13 C7  C 0 1 N N N N N N 11.091 16.379 22.117 1.732  1.433  -0.147 C13 A1BQP 8  
A1BQP O3  O1  O 0 1 N N N N N N 11.451 16.833 23.191 1.079  2.455  -0.169 O3  A1BQP 9  
A1BQP C12 C8  C 0 1 N N N N N N 11.474 16.877 20.748 3.210  1.356  0.165  C12 A1BQP 10 
A1BQP C11 C9  C 0 1 N N N N N N 10.615 16.199 18.437 4.792  -0.587 -0.053 C11 A1BQP 11 
A1BQP O2  O2  O 0 1 N N N N N N 9.790  17.108 18.290 4.851  -1.462 -0.891 O2  A1BQP 12 
A1BQP C9  C10 C 0 1 N N N N N N 9.882  15.092 20.572 2.299  -0.814 -0.296 C9  A1BQP 13 
A1BQP N   N2  N 0 1 N N N N N N 10.221 15.363 21.969 1.247  0.205  -0.396 N   A1BQP 14 
A1BQP O1  O3  O 0 1 N N N N N N 7.605  15.897 23.224 -0.364 -1.470 1.243  O1  A1BQP 15 
A1BQP C1  C11 C 0 1 Y N N N N N 7.843  12.219 23.835 -3.272 0.399  0.053  C1  A1BQP 16 
A1BQP O   O4  O 0 1 N N N N N N 8.667  11.884 22.790 -2.859 1.686  0.194  O   A1BQP 17 
A1BQP C   C12 C 0 1 N N N N N N 9.496  10.725 22.923 -3.841 2.707  0.007  C   A1BQP 18 
A1BQP C3  C13 C 0 1 Y N N N N N 6.288  11.707 25.587 -5.014 -1.184 -0.400 C3  A1BQP 19 
A1BQP C2  C14 C 0 1 Y N N N N N 7.229  11.291 24.660 -4.596 0.125  -0.258 C2  A1BQP 20 
A1BQP H15 H1  H 0 1 N N N N N N 10.880 15.759 16.485 5.877  0.682  1.077  H15 A1BQP 21 
A1BQP H14 H2  H 0 1 N N N N N N 11.808 14.806 17.594 6.785  -0.309 0.069  H14 A1BQP 22 
A1BQP H7  H3  H 0 1 N N N N N N 5.240  13.349 26.428 -4.447 -3.243 -0.328 H7  A1BQP 23 
A1BQP H8  H4  H 0 1 N N N N N N 6.350  15.007 25.001 -2.097 -2.761 0.224  H8  A1BQP 24 
A1BQP H   H5  H 0 1 N N N N N N 7.848  14.278 21.943 -0.883 0.530  1.208  H   A1BQP 25 
A1BQP H10 H6  H 0 1 N N N N N N 9.898  15.130 24.029 -0.202 -0.960 -1.368 H10 A1BQP 26 
A1BQP H11 H7  H 0 1 N N N N N N 10.018 13.602 23.091 -0.586 0.774  -1.242 H11 A1BQP 27 
A1BQP H1  H8  H 0 1 N N N N N N 11.865 15.018 19.728 3.375  -0.333 1.546  H1  A1BQP 28 
A1BQP H16 H9  H 0 1 N N N N N N 12.559 17.048 20.681 3.449  1.971  1.033  H16 A1BQP 29 
A1BQP H17 H10 H 0 1 N N N N N N 10.940 17.808 20.505 3.799  1.668  -0.698 H17 A1BQP 30 
A1BQP H13 H11 H 0 1 N N N N N N 9.837  14.011 20.376 2.633  -1.110 -1.291 H13 A1BQP 31 
A1BQP H12 H12 H 0 1 N N N N N N 8.922  15.554 20.299 1.935  -1.682 0.253  H12 A1BQP 32 
A1BQP H9  H13 H 0 1 N N N N N N 7.983  16.509 22.603 -0.375 -2.288 0.728  H9  A1BQP 33 
A1BQP H2  H14 H 0 1 N N N N N N 10.092 10.593 22.008 -4.248 2.639  -1.001 H2  A1BQP 34 
A1BQP H3  H15 H 0 1 N N N N N N 10.169 10.853 23.784 -4.643 2.577  0.733  H3  A1BQP 35 
A1BQP H4  H16 H 0 1 N N N N N N 8.864  9.838  23.080 -3.379 3.685  0.147  H4  A1BQP 36 
A1BQP H6  H17 H 0 1 N N N N N N 5.800  10.981 26.221 -6.044 -1.398 -0.642 H6  A1BQP 37 
A1BQP H5  H18 H 0 1 N N N N N N 7.484  10.245 24.580 -5.298 0.934  -0.393 H5  A1BQP 38 
# 
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 
A1BQP C   O   SING N N 1  
A1BQP O   C1  SING N N 2  
A1BQP C1  C2  DOUB Y N 3  
A1BQP C2  C3  SING Y N 4  
A1BQP C3  C4  DOUB Y N 5  
A1BQP C4  C5  SING Y N 6  
A1BQP C5  C6  DOUB Y N 7  
A1BQP C1  C6  SING Y N 8  
A1BQP C6  C7  SING N N 9  
A1BQP O1  C7  SING N N 10 
A1BQP C7  C8  SING N N 11 
A1BQP C8  N   SING N N 12 
A1BQP N   C9  SING N N 13 
A1BQP C9  C10 SING N N 14 
A1BQP C11 C10 SING N N 15 
A1BQP N1  C11 SING N N 16 
A1BQP O2  C11 DOUB N N 17 
A1BQP C10 C12 SING N N 18 
A1BQP C12 C13 SING N N 19 
A1BQP N   C13 SING N N 20 
A1BQP C13 O3  DOUB N N 21 
A1BQP N1  H15 SING N N 22 
A1BQP N1  H14 SING N N 23 
A1BQP C4  H7  SING N N 24 
A1BQP C5  H8  SING N N 25 
A1BQP C7  H   SING N N 26 
A1BQP C8  H10 SING N N 27 
A1BQP C8  H11 SING N N 28 
A1BQP C10 H1  SING N N 29 
A1BQP C12 H16 SING N N 30 
A1BQP C12 H17 SING N N 31 
A1BQP C9  H13 SING N N 32 
A1BQP C9  H12 SING N N 33 
A1BQP O1  H9  SING N N 34 
A1BQP C   H2  SING N N 35 
A1BQP C   H3  SING N N 36 
A1BQP C   H4  SING N N 37 
A1BQP C3  H6  SING N N 38 
A1BQP C2  H5  SING N N 39 
# 
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 
A1BQP SMILES           ACDLabs              14.52   "OC(CN1CC(CC1=O)C(N)=O)c1ccccc1OC"                                                                                               
A1BQP InChI            InChI                1.06    "InChI=1S/C14H18N2O4/c1-20-12-5-3-2-4-10(12)11(17)8-16-7-9(14(15)19)6-13(16)18/h2-5,9,11,17H,6-8H2,1H3,(H2,15,19)/t9-,11-/m0/s1" 
A1BQP InChIKey         InChI                1.06    JFDAVNMAKAEAMC-ONGXEEELSA-N                                                                                                      
A1BQP SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@@H](O)CN2C[C@H](CC2=O)C(N)=O"                                                                                      
A1BQP SMILES           CACTVS               3.385   "COc1ccccc1[CH](O)CN2C[CH](CC2=O)C(N)=O"                                                                                         
A1BQP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1[C@H](CN2C[C@H](CC2=O)C(=O)N)O"                                                                                       
A1BQP SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1C(CN2CC(CC2=O)C(=O)N)O"                                                                                               
# 
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 
A1BQP "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide"                    
A1BQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-(2-methoxyphenyl)-2-oxidanyl-ethyl]-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 
A1BQP "Create component" 2025-01-13 RCSB 
A1BQP "Initial release"  2025-02-26 RCSB 
# 
