data_A1AYP
# 
_chem_comp.id                                    A1AYP 
_chem_comp.name                                  "N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        218.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYP 
_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        7HBY 
_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 
A1AYP C10 C1  C 0 1 Y N N N N N 17.603 -7.637  -6.439  4.172  1.978  0.002  C10 A1AYP 1  
A1AYP C12 C2  C 0 1 Y N N N N N 12.975 -11.227 -10.687 -3.539 0.227  1.199  C12 A1AYP 2  
A1AYP C1  C3  C 0 1 Y N N N N N 11.992 -12.173 -10.753 -4.145 0.564  -0.000 C1  A1AYP 3  
A1AYP C11 C4  C 0 1 Y N N N N N 14.059 -11.463 -9.854  -2.325 -0.432 1.197  C11 A1AYP 4  
A1AYP C2  C5  C 0 1 Y N N N N N 12.031 -13.332 -10.033 -3.535 0.235  -1.199 C2  A1AYP 5  
A1AYP C3  C6  C 0 1 Y N N N N N 13.121 -13.552 -9.202  -2.323 -0.429 -1.198 C3  A1AYP 6  
A1AYP C4  C7  C 0 1 Y N N N N N 14.148 -12.625 -9.101  -1.717 -0.760 -0.000 C4  A1AYP 7  
A1AYP C5  C8  C 0 1 N N N N N N 15.331 -12.870 -8.194  -0.395 -1.484 -0.000 C5  A1AYP 8  
A1AYP C6  C9  C 0 1 N N N N N N 16.015 -10.797 -7.107  1.977  -0.927 -0.001 C6  A1AYP 9  
A1AYP C7  C10 C 0 1 Y N N N N N 16.854 -9.597  -7.157  3.070  0.051  -0.002 C7  A1AYP 10 
A1AYP C8  C11 C 0 1 Y N N N N N 17.796 -9.144  -8.052  4.419  -0.234 -0.002 C8  A1AYP 11 
A1AYP C9  C12 C 0 1 Y N N N N N 18.260 -7.927  -7.603  5.097  0.989  -0.003 C9  A1AYP 12 
A1AYP F1  F1  F 0 1 N N N N N N 10.927 -11.949 -11.572 -5.330 1.213  -0.000 F1  A1AYP 13 
A1AYP N1  N1  N 0 1 N N N N N N 16.211 -11.718 -8.054  0.697  -0.507 -0.001 N1  A1AYP 14 
A1AYP N2  N2  N 0 1 Y N N N N N 16.748 -8.650  -6.175  2.936  1.421  0.007  N2  A1AYP 15 
A1AYP O1  O1  O 0 1 N N N N N N 15.128 -10.913 -6.261  2.227  -2.118 -0.000 O1  A1AYP 16 
A1AYP H8  H1  H 0 1 N N N N N N 17.743 -6.752  -5.836  4.384  3.037  0.006  H8  A1AYP 17 
A1AYP H11 H2  H 0 1 N N N N N N 12.910 -10.319 -11.268 -4.014 0.484  2.134  H11 A1AYP 18 
A1AYP H10 H3  H 0 1 N N N N N N 14.848 -10.729 -9.790  -1.850 -0.691 2.132  H10 A1AYP 19 
A1AYP H1  H4  H 0 1 N N N N N N 11.235 -14.058 -10.108 -4.007 0.497  -2.135 H1  A1AYP 20 
A1AYP H2  H5  H 0 1 N N N N N N 13.170 -14.462 -8.623  -1.847 -0.686 -2.133 H2  A1AYP 21 
A1AYP H4  H6  H 0 1 N N N N N N 14.954 -13.142 -7.197  -0.323 -2.108 0.890  H4  A1AYP 22 
A1AYP H3  H7  H 0 1 N N N N N N 15.916 -13.706 -8.605  -0.323 -2.109 -0.890 H3  A1AYP 23 
A1AYP H6  H8  H 0 1 N N N N N N 18.116 -9.653  -8.949  4.867  -1.216 -0.001 H6  A1AYP 24 
A1AYP H7  H9  H 0 1 N N N N N N 19.007 -7.313  -8.083  6.169  1.121  -0.008 H7  A1AYP 25 
A1AYP H5  H10 H 0 1 N N N N N N 16.981 -11.614 -8.683  0.498  0.443  -0.001 H5  A1AYP 26 
A1AYP H9  H11 H 0 1 N N N N N N 16.135 -8.700  -5.387  2.096  1.907  0.014  H9  A1AYP 27 
# 
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 
A1AYP F1  C1  SING N N 1  
A1AYP C1  C2  DOUB Y N 2  
A1AYP C2  C3  SING Y N 3  
A1AYP C3  C4  DOUB Y N 4  
A1AYP C4  C5  SING N N 5  
A1AYP C5  N1  SING N N 6  
A1AYP N1  C6  SING N N 7  
A1AYP C6  O1  DOUB N N 8  
A1AYP C6  C7  SING N N 9  
A1AYP C7  C8  DOUB Y N 10 
A1AYP C8  C9  SING Y N 11 
A1AYP C9  C10 DOUB Y N 12 
A1AYP C10 N2  SING Y N 13 
A1AYP C4  C11 SING Y N 14 
A1AYP C11 C12 DOUB Y N 15 
A1AYP C1  C12 SING Y N 16 
A1AYP C7  N2  SING Y N 17 
A1AYP C10 H8  SING N N 18 
A1AYP C12 H11 SING N N 19 
A1AYP C11 H10 SING N N 20 
A1AYP C2  H1  SING N N 21 
A1AYP C3  H2  SING N N 22 
A1AYP C5  H4  SING N N 23 
A1AYP C5  H3  SING N N 24 
A1AYP C8  H6  SING N N 25 
A1AYP C9  H7  SING N N 26 
A1AYP N1  H5  SING N N 27 
A1AYP N2  H9  SING N N 28 
# 
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 
A1AYP SMILES           ACDLabs              12.01 "O=C(NCc1ccc(F)cc1)c1ccc[NH]1"                                                             
A1AYP InChI            InChI                1.06  "InChI=1S/C12H11FN2O/c13-10-5-3-9(4-6-10)8-15-12(16)11-2-1-7-14-11/h1-7,14H,8H2,(H,15,16)" 
A1AYP InChIKey         InChI                1.06  ISDNXPQCMNXNMI-UHFFFAOYSA-N                                                                
A1AYP SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(CNC(=O)c2[nH]ccc2)cc1"                                                             
A1AYP SMILES           CACTVS               3.385 "Fc1ccc(CNC(=O)c2[nH]ccc2)cc1"                                                             
A1AYP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc([nH]c1)C(=O)NCc2ccc(cc2)F"                                                           
A1AYP SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc([nH]c1)C(=O)NCc2ccc(cc2)F"                                                           
# 
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 
A1AYP "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide"       
A1AYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(4-fluorophenyl)methyl]-1~{H}-pyrrole-2-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 
A1AYP "Create component" 2024-07-11 RCSB 
A1AYP "Initial release"  2025-03-26 RCSB 
# 
