data_A1BOM
# 
_chem_comp.id                                    A1BOM 
_chem_comp.name                                  "(3S)-1-[(2-methoxyphenyl)acetyl]pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 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                        262.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOM 
_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        7HVS 
_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 
A1BOM N1  N1  N 0 1 N N N N N N 11.980 14.595 17.419 6.019  -0.081 -0.062 N1  A1BOM 1  
A1BOM C4  C1  C 0 1 Y N N N N N 7.783  11.816 25.932 -4.054 -2.162 -0.083 C4  A1BOM 2  
A1BOM C5  C2  C 0 1 Y N N N N N 8.262  12.811 25.091 -2.812 -1.825 -0.590 C5  A1BOM 3  
A1BOM C6  C3  C 0 1 Y N N N N N 9.080  12.501 24.004 -2.385 -0.512 -0.560 C6  A1BOM 4  
A1BOM C7  C4  C 0 1 N N N N N N 9.482  13.557 22.997 -1.032 -0.145 -1.112 C7  A1BOM 5  
A1BOM C8  C5  C 0 1 N N N N N N 10.892 14.095 23.187 -0.023 -0.120 0.008  C8  A1BOM 6  
A1BOM C10 C6  C 0 1 N N N N N N 12.944 15.805 20.695 3.326  0.171  -1.472 C10 A1BOM 7  
A1BOM C13 C7  C 0 1 N N N N N N 10.936 14.516 20.729 2.347  0.245  0.741  C13 A1BOM 8  
A1BOM O2  O1  O 0 1 N N N N N N 11.009 16.407 18.335 4.667  -0.885 1.502  O2  A1BOM 9  
A1BOM C12 C8  C 0 1 N N N N N N 11.671 15.365 18.449 4.812  -0.175 0.530  C12 A1BOM 10 
A1BOM C11 C9  C 0 1 N N S N N N 12.116 14.854 19.810 3.643  0.604  -0.016 C11 A1BOM 11 
A1BOM C9  C10 C 0 1 N N N N N N 12.870 15.141 22.070 1.819  0.513  -1.577 C9  A1BOM 12 
A1BOM N   N2  N 0 1 N N N N N N 11.527 14.532 22.075 1.264  0.185  -0.252 N   A1BOM 13 
A1BOM O1  O2  O 0 1 N N N N N N 11.379 14.220 24.304 -0.370 -0.375 1.142  O1  A1BOM 14 
A1BOM C1  C11 C 0 1 Y N N N N N 9.427  11.164 23.800 -3.205 0.471  -0.023 C1  A1BOM 15 
A1BOM O   O3  O 0 1 N N N N N N 10.250 10.939 22.727 -2.786 1.763  0.012  O   A1BOM 16 
A1BOM C   C12 C 0 1 N N N N N N 10.753 9.609  22.538 -3.680 2.719  0.585  C   A1BOM 17 
A1BOM C3  C13 C 0 1 Y N N N N N 8.114  10.498 25.701 -4.875 -1.184 0.447  C3  A1BOM 18 
A1BOM C2  C14 C 0 1 Y N N N N N 8.933  10.164 24.631 -4.451 0.130  0.484  C2  A1BOM 19 
A1BOM H15 H1  H 0 1 N N N N N N 11.677 14.845 16.499 6.772  -0.582 0.289  H15 A1BOM 20 
A1BOM H14 H2  H 0 1 N N N N N N 12.517 13.763 17.560 6.134  0.484  -0.842 H14 A1BOM 21 
A1BOM H6  H3  H 0 1 N N N N N N 7.150  12.075 26.768 -4.385 -3.190 -0.107 H6  A1BOM 22 
A1BOM H7  H4  H 0 1 N N N N N N 7.998  13.841 25.281 -2.174 -2.590 -1.007 H7  A1BOM 23 
A1BOM H9  H5  H 0 1 N N N N N N 9.413  13.118 21.991 -0.731 -0.883 -1.856 H9  A1BOM 24 
A1BOM H8  H6  H 0 1 N N N N N N 8.778  14.398 23.079 -1.083 0.839  -1.577 H8  A1BOM 25 
A1BOM H12 H7  H 0 1 N N N N N N 12.501 16.812 20.717 3.909  0.750  -2.188 H12 A1BOM 26 
A1BOM H13 H8  H 0 1 N N N N N N 13.984 15.870 20.342 3.495  -0.898 -1.607 H13 A1BOM 27 
A1BOM H16 H9  H 0 1 N N N N N N 10.141 15.271 20.641 2.458  -0.724 1.228  H16 A1BOM 28 
A1BOM H17 H10 H 0 1 N N N N N N 10.526 13.523 20.492 2.128  1.011  1.485  H17 A1BOM 29 
A1BOM H   H11 H 0 1 N N N N N N 12.703 13.936 19.657 3.835  1.676  0.034  H   A1BOM 30 
A1BOM H10 H12 H 0 1 N N N N N N 12.969 15.885 22.874 1.685  1.573  -1.793 H10 A1BOM 31 
A1BOM H11 H13 H 0 1 N N N N N N 13.651 14.375 22.181 1.345  -0.094 -2.349 H11 A1BOM 32 
A1BOM H2  H14 H 0 1 N N N N N N 11.394 9.582  21.644 -3.885 2.450  1.621  H2  A1BOM 33 
A1BOM H1  H15 H 0 1 N N N N N N 11.340 9.310  23.419 -3.224 3.709  0.551  H1  A1BOM 34 
A1BOM H3  H16 H 0 1 N N N N N N 9.911  8.914  22.406 -4.612 2.729  0.021  H3  A1BOM 35 
A1BOM H5  H17 H 0 1 N N N N N N 7.736  9.725  26.353 -5.845 -1.450 0.841  H5  A1BOM 36 
A1BOM H4  H18 H 0 1 N N N N N N 9.186  9.131  24.444 -5.091 0.893  0.903  H4  A1BOM 37 
# 
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 
A1BOM C   O   SING N N 1  
A1BOM O   C1  SING N N 2  
A1BOM C1  C2  DOUB Y N 3  
A1BOM C2  C3  SING Y N 4  
A1BOM C3  C4  DOUB Y N 5  
A1BOM C4  C5  SING Y N 6  
A1BOM C5  C6  DOUB Y N 7  
A1BOM C1  C6  SING Y N 8  
A1BOM C6  C7  SING N N 9  
A1BOM C7  C8  SING N N 10 
A1BOM O1  C8  DOUB N N 11 
A1BOM C8  N   SING N N 12 
A1BOM N   C9  SING N N 13 
A1BOM C9  C10 SING N N 14 
A1BOM C10 C11 SING N N 15 
A1BOM C11 C12 SING N N 16 
A1BOM N1  C12 SING N N 17 
A1BOM C12 O2  DOUB N N 18 
A1BOM C13 C11 SING N N 19 
A1BOM N   C13 SING N N 20 
A1BOM N1  H15 SING N N 21 
A1BOM N1  H14 SING N N 22 
A1BOM C4  H6  SING N N 23 
A1BOM C5  H7  SING N N 24 
A1BOM C7  H9  SING N N 25 
A1BOM C7  H8  SING N N 26 
A1BOM C10 H12 SING N N 27 
A1BOM C10 H13 SING N N 28 
A1BOM C13 H16 SING N N 29 
A1BOM C13 H17 SING N N 30 
A1BOM C11 H   SING N N 31 
A1BOM C9  H10 SING N N 32 
A1BOM C9  H11 SING N N 33 
A1BOM C   H2  SING N N 34 
A1BOM C   H1  SING N N 35 
A1BOM C   H3  SING N N 36 
A1BOM C3  H5  SING N N 37 
A1BOM C2  H4  SING N N 38 
# 
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 
A1BOM SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)Cc1ccccc1OC"                                                                                     
A1BOM InChI            InChI                1.06    "InChI=1S/C14H18N2O3/c1-19-12-5-3-2-4-10(12)8-13(17)16-7-6-11(9-16)14(15)18/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1BOM InChIKey         InChI                1.06    ACVLTQNPXWHBQP-NSHDSACASA-N                                                                                           
A1BOM SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[C@@H](C2)C(N)=O"                                                                                
A1BOM SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[CH](C2)C(N)=O"                                                                                  
A1BOM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC[C@@H](C2)C(=O)N"                                                                                
A1BOM SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCC(C2)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 
A1BOM "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxyphenyl)acetyl]pyrrolidine-3-carboxamide"        
A1BOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methoxyphenyl)ethanoyl]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 
A1BOM "Create component" 2025-01-10 RCSB 
A1BOM "Initial release"  2025-02-26 RCSB 
# 
