data_A1BRV
# 
_chem_comp.id                                    A1BRV 
_chem_comp.name                                  "(3S)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        260.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRV 
_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        7HXT 
_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 
A1BRV N1  N1  N 0 1 N N N N N N 9.774  15.865 21.945 -0.777 -0.996 0.779  N1  A1BRV 1  
A1BRV C4  C1  C 0 1 N N N N N N 8.900  15.532 23.070 0.502  -1.293 1.429  C4  A1BRV 2  
A1BRV C5  C2  C 0 1 Y N N N N N 8.651  14.053 23.249 1.633  -0.914 0.508  C5  A1BRV 3  
A1BRV C6  C3  C 0 1 Y N N N N N 9.471  13.090 22.660 2.270  -1.886 -0.234 C6  A1BRV 4  
A1BRV C7  C4  C 0 1 Y N N N N N 9.270  11.740 22.895 3.310  -1.549 -1.082 C7  A1BRV 5  
A1BRV C8  C5  C 0 1 Y N N N N N 8.251  11.333 23.738 3.709  -0.229 -1.188 C8  A1BRV 6  
A1BRV C10 C6  C 0 1 Y N N N N N 7.613  13.622 24.079 2.027  0.418  0.405  C10 A1BRV 7  
A1BRV C13 C7  C 0 1 N N N N N N 9.353  15.726 20.548 -1.481 0.288  0.886  C13 A1BRV 8  
A1BRV O1  O1  O 0 1 N N N N N N 11.531 16.682 23.148 -1.091 -2.988 -0.258 O1  A1BRV 9  
A1BRV C3  C8  C 0 1 N N N N N N 10.995 16.422 22.077 -1.454 -1.861 0.005  C3  A1BRV 10 
A1BRV C2  C9  C 0 1 N N N N N N 11.526 16.716 20.698 -2.734 -1.225 -0.490 C2  A1BRV 11 
A1BRV C1  C10 C 0 1 N N S N N N 10.698 15.781 19.814 -2.928 0.003  0.426  C1  A1BRV 12 
A1BRV C   C11 C 0 1 N N N N N N 10.561 16.234 18.370 -3.494 1.167  -0.346 C   A1BRV 13 
A1BRV O   O2  O 0 1 N N N N N N 10.011 17.303 18.085 -2.863 2.198  -0.438 O   A1BRV 14 
A1BRV N   N2  N 0 1 N N N N N N 10.981 15.377 17.456 -4.703 1.062  -0.933 N   A1BRV 15 
A1BRV O2  O3  O 0 1 N N N N N N 6.691  14.438 24.696 1.548  1.522  1.041  O2  A1BRV 16 
A1BRV C11 C12 C 0 1 N N N N N N 5.773  13.567 25.424 1.943  2.697  0.313  C11 A1BRV 17 
A1BRV C12 C13 C 0 1 N N N N N N 6.327  12.145 25.361 3.253  2.248  -0.376 C12 A1BRV 18 
A1BRV C9  C14 C 0 1 Y N N N N N 7.429  12.278 24.343 3.070  0.744  -0.451 C9  A1BRV 19 
A1BRV H5  H1  H 0 1 N N N N N N 9.362  15.917 23.991 0.581  -0.723 2.355  H5  A1BRV 20 
A1BRV H6  H2  H 0 1 N N N N N N 7.931  16.028 22.911 0.557  -2.359 1.652  H6  A1BRV 21 
A1BRV H7  H3  H 0 1 N N N N N N 10.275 13.402 22.010 1.956  -2.916 -0.153 H7  A1BRV 22 
A1BRV H8  H4  H 0 1 N N N N N N 9.907  11.007 22.422 3.809  -2.314 -1.658 H8  A1BRV 23 
A1BRV H9  H5  H 0 1 N N N N N N 8.094  10.281 23.926 4.521  0.038  -1.848 H9  A1BRV 24 
A1BRV H15 H6  H 0 1 N N N N N N 8.841  14.768 20.376 -1.475 0.637  1.918  H15 A1BRV 25 
A1BRV H14 H7  H 0 1 N N N N N N 8.695  16.553 20.243 -1.016 1.028  0.235  H14 A1BRV 26 
A1BRV H4  H8  H 0 1 N N N N N N 12.599 16.482 20.628 -2.626 -0.906 -1.527 H4  A1BRV 27 
A1BRV H3  H9  H 0 1 N N N N N N 11.361 17.769 20.425 -3.569 -1.920 -0.391 H3  A1BRV 28 
A1BRV H   H10 H 0 1 N N N N N N 11.153 14.780 19.833 -3.561 -0.242 1.279  H   A1BRV 29 
A1BRV H1  H11 H 0 1 N N N N N N 10.859 15.582 16.485 -5.208 0.238  -0.859 H1  A1BRV 30 
A1BRV H2  H12 H 0 1 N N N N N N 11.421 14.524 17.735 -5.068 1.812  -1.430 H2  A1BRV 31 
A1BRV H10 H13 H 0 1 N N N N N N 5.700  13.894 26.472 1.189  2.964  -0.428 H10 A1BRV 32 
A1BRV H11 H14 H 0 1 N N N N N N 4.777  13.601 24.959 2.126  3.529  0.993  H11 A1BRV 33 
A1BRV H12 H15 H 0 1 N N N N N N 6.722  11.827 26.337 3.339  2.683  -1.372 H12 A1BRV 34 
A1BRV H13 H16 H 0 1 N N N N N N 5.559  11.432 25.027 4.121  2.502  0.234  H13 A1BRV 35 
# 
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 
A1BRV N   C   SING N N 1  
A1BRV O   C   DOUB N N 2  
A1BRV C   C1  SING N N 3  
A1BRV C1  C2  SING N N 4  
A1BRV C2  C3  SING N N 5  
A1BRV C3  O1  DOUB N N 6  
A1BRV N1  C3  SING N N 7  
A1BRV C4  N1  SING N N 8  
A1BRV C5  C4  SING N N 9  
A1BRV C5  C6  DOUB Y N 10 
A1BRV C6  C7  SING Y N 11 
A1BRV C7  C8  DOUB Y N 12 
A1BRV C8  C9  SING Y N 13 
A1BRV C9  C10 DOUB Y N 14 
A1BRV C10 C5  SING Y N 15 
A1BRV O2  C10 SING N N 16 
A1BRV C11 O2  SING N N 17 
A1BRV C12 C11 SING N N 18 
A1BRV C9  C12 SING N N 19 
A1BRV C13 N1  SING N N 20 
A1BRV C1  C13 SING N N 21 
A1BRV C4  H5  SING N N 22 
A1BRV C4  H6  SING N N 23 
A1BRV C6  H7  SING N N 24 
A1BRV C7  H8  SING N N 25 
A1BRV C8  H9  SING N N 26 
A1BRV C13 H15 SING N N 27 
A1BRV C13 H14 SING N N 28 
A1BRV C2  H4  SING N N 29 
A1BRV C2  H3  SING N N 30 
A1BRV C1  H   SING N N 31 
A1BRV N   H1  SING N N 32 
A1BRV N   H2  SING N N 33 
A1BRV C11 H10 SING N N 34 
A1BRV C11 H11 SING N N 35 
A1BRV C12 H12 SING N N 36 
A1BRV C12 H13 SING N N 37 
# 
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 
A1BRV SMILES           ACDLabs              14.52   "NC(=O)C1CC(=O)N(C1)Cc1cccc2CCOc12"                                                                                 
A1BRV InChI            InChI                1.06    "InChI=1S/C14H16N2O3/c15-14(18)11-6-12(17)16(8-11)7-10-3-1-2-9-4-5-19-13(9)10/h1-3,11H,4-8H2,(H2,15,18)/t11-/m0/s1" 
A1BRV InChIKey         InChI                1.06    GEUCKEBNKVUUPC-NSHDSACASA-N                                                                                         
A1BRV SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@@H]1CN(Cc2cccc3CCOc23)C(=O)C1"                                                                            
A1BRV SMILES           CACTVS               3.385   "NC(=O)[CH]1CN(Cc2cccc3CCOc23)C(=O)C1"                                                                              
A1BRV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CN3C[C@H](CC3=O)C(=O)N)OCC2"                                                                           
A1BRV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CN3CC(CC3=O)C(=O)N)OCC2"                                                                               
# 
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 
A1BRV "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide"             
A1BRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2,3-dihydro-1-benzofuran-7-ylmethyl)-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 
A1BRV "Create component" 2025-01-14 RCSB 
A1BRV "Initial release"  2025-02-26 RCSB 
# 
