data_4AZ # _chem_comp.id 4AZ _chem_comp.name "4-(aminomethyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AZ _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 3KGP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4AZ C C C 0 1 N N N -26.862 86.438 -12.003 2.503 -0.052 0.097 C 4AZ 1 4AZ O O O 0 1 N N N -26.045 85.937 -11.296 3.187 1.107 0.141 O 4AZ 2 4AZ C1 C1 C 0 1 Y N N -27.997 86.995 -11.595 1.033 -0.038 -0.044 C1 4AZ 3 4AZ N1 N1 N 0 1 N N N -32.018 89.983 -10.912 -3.844 0.036 0.877 N1 4AZ 4 4AZ C2 C2 C 0 1 Y N N -28.298 86.999 -10.187 0.321 -1.238 -0.089 C2 4AZ 5 4AZ C3 C3 C 0 1 Y N N -29.490 87.579 -9.719 -1.052 -1.217 -0.221 C3 4AZ 6 4AZ C4 C4 C 0 1 Y N N -30.397 88.159 -10.631 -1.724 -0.010 -0.310 C4 4AZ 7 4AZ C5 C5 C 0 1 Y N N -30.107 88.156 -12.011 -1.024 1.183 -0.266 C5 4AZ 8 4AZ C6 C6 C 0 1 Y N N -28.921 87.580 -12.491 0.348 1.176 -0.128 C6 4AZ 9 4AZ C7 C7 C 0 1 N N N -31.680 88.779 -10.128 -3.224 0.004 -0.455 C7 4AZ 10 4AZ OXT OXT O 0 1 N N N -26.334 86.304 -13.150 3.096 -1.110 0.170 OXT 4AZ 11 4AZ HO HO H 0 1 N N N -25.317 85.627 -11.822 4.148 1.047 0.234 HO 4AZ 12 4AZ HN1 HN1 H 0 1 N N N -32.868 90.379 -10.566 -3.511 0.823 1.412 HN1 4AZ 13 4AZ HN1A HN1A H 0 0 N N N -31.280 90.653 -10.829 -4.851 0.047 0.806 HN1A 4AZ 14 4AZ H2 H2 H 0 1 N N N -27.605 86.555 -9.488 0.844 -2.180 -0.021 H2 4AZ 15 4AZ H3 H3 H 0 1 N N N -29.711 87.581 -8.662 -1.604 -2.145 -0.256 H3 4AZ 16 4AZ H5 H5 H 0 1 N N N -30.804 88.601 -12.705 -1.555 2.121 -0.335 H5 4AZ 17 4AZ H6 H6 H 0 1 N N N -28.713 87.584 -13.551 0.893 2.109 -0.089 H6 4AZ 18 4AZ H7 H7 H 0 1 N N N -31.554 89.061 -9.072 -3.546 -0.892 -0.985 H7 4AZ 19 4AZ H7A H7A H 0 1 N N N -32.495 88.047 -10.224 -3.526 0.888 -1.017 H7A 4AZ 20 # 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 4AZ OXT C DOUB N N 1 4AZ C C1 SING N N 2 4AZ C O SING N N 3 4AZ O HO SING N N 4 4AZ C6 C1 DOUB Y N 5 4AZ C1 C2 SING Y N 6 4AZ N1 C7 SING N N 7 4AZ N1 HN1 SING N N 8 4AZ N1 HN1A SING N N 9 4AZ C2 C3 DOUB Y N 10 4AZ C2 H2 SING N N 11 4AZ C4 C3 SING Y N 12 4AZ C3 H3 SING N N 13 4AZ C5 C4 DOUB Y N 14 4AZ C4 C7 SING N N 15 4AZ C6 C5 SING Y N 16 4AZ C5 H5 SING N N 17 4AZ C6 H6 SING N N 18 4AZ C7 H7 SING N N 19 4AZ C7 H7A SING N N 20 # 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 4AZ SMILES_CANONICAL CACTVS 3.352 "NCc1ccc(cc1)C(O)=O" 4AZ SMILES CACTVS 3.352 "NCc1ccc(cc1)C(O)=O" 4AZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN)C(=O)O" 4AZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN)C(=O)O" 4AZ InChI InChI 1.03 "InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)" 4AZ InChIKey InChI 1.03 QCTBMLYLENLHLA-UHFFFAOYSA-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 4AZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(aminomethyl)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 4AZ "Create component" 2009-11-04 PDBJ 4AZ "Modify aromatic_flag" 2011-06-04 RCSB 4AZ "Modify descriptor" 2011-06-04 RCSB #