data_S1G # _chem_comp.id S1G _chem_comp.name "4-[(phenylmethyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 227.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S1G _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 5R5B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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.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 S1G N1 N1 N 0 1 N N N 13.637 22.851 0.920 0.842 0.413 -0.007 N1 S1G 1 S1G C4 C1 C 0 1 Y N N 11.649 23.538 2.219 3.129 -0.399 -0.000 C4 S1G 2 S1G C5 C2 C 0 1 Y N N 10.303 23.218 2.153 3.800 -0.225 -1.196 C5 S1G 3 S1G C6 C3 C 0 1 Y N N 9.342 24.186 2.367 5.136 0.131 -1.193 C6 S1G 4 S1G C7 C4 C 0 1 N N N 12.711 22.488 1.985 1.674 -0.793 -0.004 C7 S1G 5 S1G C8 C5 C 0 1 Y N N 13.295 22.930 -0.432 -0.544 0.301 -0.004 C8 S1G 6 S1G C10 C6 C 0 1 Y N N 11.877 22.333 -2.278 -2.505 -1.072 -0.003 C10 S1G 7 S1G C13 C7 C 0 1 Y N N 14.076 23.691 -1.287 -1.333 1.448 -0.007 C13 S1G 8 S1G C1 C8 C 0 1 Y N N 9.713 25.479 2.645 5.800 0.313 0.006 C1 S1G 9 S1G C11 C9 C 0 1 Y N N 12.666 23.083 -3.137 -3.301 0.078 0.001 C11 S1G 10 S1G C12 C10 C 0 1 Y N N 13.768 23.756 -2.633 -2.700 1.341 -0.005 C12 S1G 11 S1G C14 C11 C 0 1 N N N 12.350 23.157 -4.610 -4.770 -0.040 0.004 C14 S1G 12 S1G C2 C12 C 0 1 Y N N 11.048 25.807 2.724 5.128 0.140 1.202 C2 S1G 13 S1G C3 C13 C 0 1 Y N N 12.014 24.842 2.512 3.793 -0.217 1.199 C3 S1G 14 S1G C9 C14 C 0 1 Y N N 12.194 22.244 -0.935 -1.139 -0.958 -0.005 C9 S1G 15 S1G O1 O1 O 0 1 N N N 13.187 23.713 -5.348 -5.461 0.960 0.002 O1 S1G 16 S1G O2 O2 O 0 1 N N N 11.283 22.642 -5.019 -5.348 -1.258 0.009 O2 S1G 17 S1G H1 H1 H 0 1 N N N 14.380 22.184 0.971 1.258 1.289 -0.006 H1 S1G 18 S1G H2 H2 H 0 1 N N N 10.003 22.204 1.933 3.282 -0.367 -2.132 H2 S1G 19 S1G H3 H3 H 0 1 N N N 8.295 23.926 2.316 5.661 0.266 -2.127 H3 S1G 20 S1G H4 H4 H 0 1 N N N 12.218 21.543 1.715 1.455 -1.383 0.886 H4 S1G 21 S1G H5 H5 H 0 1 N N N 13.281 22.351 2.916 1.460 -1.384 -0.893 H5 S1G 22 S1G H6 H6 H 0 1 N N N 11.010 21.815 -2.660 -2.966 -2.048 -0.003 H6 S1G 23 S1G H7 H7 H 0 1 N N N 14.926 24.234 -0.901 -0.868 2.423 -0.012 H7 S1G 24 S1G H8 H8 H 0 1 N N N 8.959 26.237 2.801 6.844 0.590 0.009 H8 S1G 25 S1G H9 H9 H 0 1 N N N 14.391 24.336 -3.298 -3.312 2.231 -0.006 H9 S1G 26 S1G H10 H10 H 0 1 N N N 11.341 26.821 2.952 5.647 0.282 2.138 H10 S1G 27 S1G H11 H11 H 0 1 N N N 13.059 25.106 2.575 3.268 -0.353 2.133 H11 S1G 28 S1G H12 H12 H 0 1 N N N 11.586 21.642 -0.276 -0.524 -1.845 -0.007 H12 S1G 29 S1G H13 H13 H 0 1 N N N 11.222 22.745 -5.961 -6.315 -1.285 0.011 H13 S1G 30 # # 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 S1G O1 C14 DOUB N N 1 S1G O2 C14 SING N N 2 S1G C14 C11 SING N N 3 S1G C11 C12 DOUB Y N 4 S1G C11 C10 SING Y N 5 S1G C12 C13 SING Y N 6 S1G C10 C9 DOUB Y N 7 S1G C13 C8 DOUB Y N 8 S1G C9 C8 SING Y N 9 S1G C8 N1 SING N N 10 S1G N1 C7 SING N N 11 S1G C7 C4 SING N N 12 S1G C5 C4 DOUB Y N 13 S1G C5 C6 SING Y N 14 S1G C4 C3 SING Y N 15 S1G C6 C1 DOUB Y N 16 S1G C3 C2 DOUB Y N 17 S1G C1 C2 SING Y N 18 S1G N1 H1 SING N N 19 S1G C5 H2 SING N N 20 S1G C6 H3 SING N N 21 S1G C7 H4 SING N N 22 S1G C7 H5 SING N N 23 S1G C10 H6 SING N N 24 S1G C13 H7 SING N N 25 S1G C1 H8 SING N N 26 S1G C12 H9 SING N N 27 S1G C2 H10 SING N N 28 S1G C3 H11 SING N N 29 S1G C9 H12 SING N N 30 S1G O2 H13 SING N N 31 # # 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 S1G InChI InChI 1.03 "InChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)" S1G InChIKey InChI 1.03 NYNAMTQEBMCHNG-UHFFFAOYSA-N S1G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NCc2ccccc2)cc1" S1G SMILES CACTVS 3.385 "OC(=O)c1ccc(NCc2ccccc2)cc1" S1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNc2ccc(cc2)C(=O)O" S1G SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNc2ccc(cc2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id S1G _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[(phenylmethyl)amino]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S1G "Create component" 2020-03-03 RCSB S1G "Initial release" 2020-07-01 RCSB ##