data_A1BOH
# 
_chem_comp.id                                    A1BOH 
_chem_comp.name                                  "N-{(3S)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 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                        277.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOH 
_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        7HW1 
_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 
A1BOH N1  N1  N 0 1 N N N N N N 11.195 15.787 19.188 -4.353 0.444  -0.572 N1  A1BOH 1  
A1BOH C4  C1  C 0 1 Y N N N N N 5.416  12.751 25.485 4.606  -2.060 -0.374 C4  A1BOH 2  
A1BOH C5  C2  C 0 1 Y N N N N N 5.929  13.839 24.795 3.350  -1.883 0.178  C5  A1BOH 3  
A1BOH C6  C3  C 0 1 Y N N N N N 6.935  13.678 23.845 2.872  -0.609 0.416  C6  A1BOH 4  
A1BOH C7  C4  C 0 1 N N N N N N 7.418  14.843 23.000 1.504  -0.417 1.017  C7  A1BOH 5  
A1BOH C8  C5  C 0 1 N N N N N N 8.747  15.407 23.471 0.498  -0.199 -0.084 C8  A1BOH 6  
A1BOH C10 C6  C 0 1 N N N N N N 11.800 15.876 21.583 -2.890 0.247  1.428  C10 A1BOH 7  
A1BOH C13 C7  C 0 1 N N N N N N 9.524  15.546 21.067 -1.886 0.220  -0.754 C13 A1BOH 8  
A1BOH O2  O1  O 0 1 N N N N N N 9.951  17.235 17.941 -5.714 -1.075 0.310  O2  A1BOH 9  
A1BOH C12 C8  C 0 1 N N N N N N 10.661 16.218 18.010 -5.583 -0.063 -0.352 C12 A1BOH 10 
A1BOH N2  N2  N 0 1 N N N N N N 11.025 15.534 16.920 -6.667 0.553  -0.863 N2  A1BOH 11 
A1BOH C11 C9  C 0 1 N N R N N N 10.793 16.263 20.521 -3.174 -0.229 -0.021 C11 A1BOH 12 
A1BOH C9  C10 C 0 1 N N N N N N 11.045 16.012 22.895 -1.370 0.022  1.574  C9  A1BOH 13 
A1BOH N   N3  N 0 1 N N N N N N 9.686  15.619 22.524 -0.801 -0.003 0.219  N   A1BOH 14 
A1BOH O1  O2  O 0 1 N N N N N N 8.967  15.607 24.662 0.857  -0.200 -1.242 O1  A1BOH 15 
A1BOH C1  C11 C 0 1 Y N N N N N 7.430  12.390 23.631 3.654  0.493  0.102  C1  A1BOH 16 
A1BOH O   O3  O 0 1 N N N N N N 8.426  12.307 22.705 3.184  1.748  0.330  O   A1BOH 17 
A1BOH C   C12 C 0 1 N N N N N N 9.023  11.033 22.480 4.041  2.836  -0.023 C   A1BOH 18 
A1BOH C3  C13 C 0 1 Y N N N N N 5.890  11.480 25.233 5.389  -0.964 -0.682 C3  A1BOH 19 
A1BOH C2  C14 C 0 1 Y N N N N N 6.894  11.283 24.291 4.913  0.313  -0.451 C2  A1BOH 20 
A1BOH H14 H1  H 0 1 N N N N N N 11.915 15.094 19.143 -4.249 1.251  -1.100 H14 A1BOH 21 
A1BOH H6  H2  H 0 1 N N N N N N 4.642  12.899 26.223 4.977  -3.057 -0.559 H6  A1BOH 22 
A1BOH H7  H3  H 0 1 N N N N N N 5.542  14.827 24.997 2.742  -2.741 0.422  H7  A1BOH 23 
A1BOH H9  H4  H 0 1 N N N N N N 7.531  14.499 21.961 1.230  -1.303 1.589  H9  A1BOH 24 
A1BOH H8  H5  H 0 1 N N N N N N 6.664  15.642 23.041 1.515  0.452  1.676  H8  A1BOH 25 
A1BOH H12 H6  H 0 1 N N N N N N 12.667 16.553 21.562 -3.136 1.303  1.543  H12 A1BOH 26 
A1BOH H13 H7  H 0 1 N N N N N N 12.140 14.840 21.436 -3.443 -0.357 2.148  H13 A1BOH 27 
A1BOH H17 H8  H 0 1 N N N N N N 8.610  16.068 20.747 -1.726 -0.386 -1.646 H17 A1BOH 28 
A1BOH H18 H9  H 0 1 N N N N N N 9.487  14.500 20.728 -1.948 1.276  -1.019 H18 A1BOH 29 
A1BOH H16 H10 H 0 1 N N N N N N 10.725 15.838 16.016 -6.563 1.360  -1.391 H16 A1BOH 30 
A1BOH H15 H11 H 0 1 N N N N N N 11.597 14.719 17.009 -7.552 0.188  -0.704 H15 A1BOH 31 
A1BOH H   H12 H 0 1 N N N N N N 10.635 17.352 20.520 -3.290 -1.312 -0.061 H   A1BOH 32 
A1BOH H10 H13 H 0 1 N N N N N N 11.072 17.048 23.263 -0.928 0.837  2.147  H10 A1BOH 33 
A1BOH H11 H14 H 0 1 N N N N N N 11.457 15.340 23.662 -1.183 -0.928 2.075  H11 A1BOH 34 
A1BOH H2  H15 H 0 1 N N N N N N 9.804  11.124 21.711 3.546  3.779  0.210  H2  A1BOH 35 
A1BOH H1  H16 H 0 1 N N N N N N 9.471  10.667 23.416 4.971  2.764  0.541  H1  A1BOH 36 
A1BOH H3  H17 H 0 1 N N N N N N 8.255  10.323 22.139 4.259  2.795  -1.090 H3  A1BOH 37 
A1BOH H5  H18 H 0 1 N N N N N N 5.480  10.636 25.768 6.369  -1.105 -1.112 H5  A1BOH 38 
A1BOH H4  H19 H 0 1 N N N N N N 7.254  10.288 24.073 5.524  1.170  -0.697 H4  A1BOH 39 
# 
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 
A1BOH C   O   SING N N 1  
A1BOH O   C1  SING N N 2  
A1BOH C1  C2  DOUB Y N 3  
A1BOH C2  C3  SING Y N 4  
A1BOH C3  C4  DOUB Y N 5  
A1BOH C4  C5  SING Y N 6  
A1BOH C5  C6  DOUB Y N 7  
A1BOH C1  C6  SING Y N 8  
A1BOH C6  C7  SING N N 9  
A1BOH C7  C8  SING N N 10 
A1BOH O1  C8  DOUB N N 11 
A1BOH C8  N   SING N N 12 
A1BOH N   C9  SING N N 13 
A1BOH C9  C10 SING N N 14 
A1BOH C10 C11 SING N N 15 
A1BOH C11 N1  SING N N 16 
A1BOH N1  C12 SING N N 17 
A1BOH N2  C12 SING N N 18 
A1BOH C12 O2  DOUB N N 19 
A1BOH C13 C11 SING N N 20 
A1BOH N   C13 SING N N 21 
A1BOH N1  H14 SING N N 22 
A1BOH C4  H6  SING N N 23 
A1BOH C5  H7  SING N N 24 
A1BOH C7  H9  SING N N 25 
A1BOH C7  H8  SING N N 26 
A1BOH C10 H12 SING N N 27 
A1BOH C10 H13 SING N N 28 
A1BOH C13 H17 SING N N 29 
A1BOH C13 H18 SING N N 30 
A1BOH N2  H16 SING N N 31 
A1BOH N2  H15 SING N N 32 
A1BOH C11 H   SING N N 33 
A1BOH C9  H10 SING N N 34 
A1BOH C9  H11 SING N N 35 
A1BOH C   H2  SING N N 36 
A1BOH C   H1  SING N N 37 
A1BOH C   H3  SING N N 38 
A1BOH C3  H5  SING N N 39 
A1BOH C2  H4  SING N N 40 
# 
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 
A1BOH SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CCC(NC(N)=O)C1"                                                                               
A1BOH InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-12-5-3-2-4-10(12)8-13(18)17-7-6-11(9-17)16-14(15)19/h2-5,11H,6-9H2,1H3,(H3,15,16,19)" 
A1BOH InChIKey         InChI                1.06    GQYBHVCKCWFZQQ-UHFFFAOYSA-N                                                                                      
A1BOH SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[C@H](C2)NC(N)=O"                                                                           
A1BOH SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[CH](C2)NC(N)=O"                                                                            
A1BOH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC[C@H](C2)NC(=O)N"                                                                           
A1BOH SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCC(C2)NC(=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 
A1BOH "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(3S)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}urea"        
A1BOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{R})-1-[2-(2-methoxyphenyl)ethanoyl]pyrrolidin-3-yl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BOH "Create component" 2025-01-10 RCSB 
A1BOH "Initial release"  2025-02-26 RCSB 
# 
