data_1CW # _chem_comp.id 1CW _chem_comp.name "3-amino-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-07 _chem_comp.pdbx_modified_date 2013-12-06 _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 153.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CW _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 4I3P _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 1CW O O O 0 1 N N N -6.984 -26.547 4.739 -2.204 -1.317 -0.020 O 1CW 1 1CW C5 C5 C 0 1 N N N -7.244 -25.922 5.937 -1.949 -0.129 -0.009 C5 1CW 2 1CW O1 O1 O 0 1 N N N -6.175 -25.528 6.695 -2.949 0.774 0.006 O1 1CW 3 1CW C4 C4 C 0 1 Y N N -8.551 -25.213 6.154 -0.547 0.324 -0.005 C4 1CW 4 1CW C3 C3 C 0 1 Y N N -9.210 -25.378 7.361 -0.250 1.690 0.007 C3 1CW 5 1CW C2 C2 C 0 1 Y N N -10.415 -24.728 7.598 1.062 2.110 0.011 C2 1CW 6 1CW C1 C1 C 0 1 Y N N -10.995 -23.914 6.636 2.094 1.186 0.002 C1 1CW 7 1CW C6 C6 C 0 1 Y N N -9.126 -24.378 5.185 0.495 -0.612 -0.008 C6 1CW 8 1CW O2 O2 O 0 1 N N N -8.526 -24.179 3.955 0.218 -1.941 -0.021 O2 1CW 9 1CW C C C 0 1 Y N N -10.335 -23.731 5.423 1.816 -0.172 -0.010 C 1CW 10 1CW N N N 0 1 N N N -10.840 -22.937 4.447 2.864 -1.101 -0.013 N 1CW 11 1CW H1 H1 H 0 1 N N N -5.368 -25.761 6.251 -3.853 0.429 0.007 H1 1CW 12 1CW H2 H2 H 0 1 N N N -8.785 -26.015 8.122 -1.049 2.416 0.014 H2 1CW 13 1CW H3 H3 H 0 1 N N N -10.909 -24.859 8.549 1.288 3.167 0.020 H3 1CW 14 1CW H4 H4 H 0 1 N N N -11.942 -23.430 6.824 3.119 1.525 0.005 H4 1CW 15 1CW H5 H5 H 0 1 N N N -7.864 -24.846 3.813 0.142 -2.336 0.859 H5 1CW 16 1CW H6 H6 H 0 1 N N N -11.705 -22.540 4.754 2.670 -2.051 -0.014 H6 1CW 17 1CW H7 H7 H 0 1 N N N -10.191 -22.204 4.244 3.784 -0.794 -0.014 H7 1CW 18 # 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 1CW O2 C6 SING N N 1 1CW N C SING N N 2 1CW O C5 DOUB N N 3 1CW C6 C DOUB Y N 4 1CW C6 C4 SING Y N 5 1CW C C1 SING Y N 6 1CW C5 C4 SING N N 7 1CW C5 O1 SING N N 8 1CW C4 C3 DOUB Y N 9 1CW C1 C2 DOUB Y N 10 1CW C3 C2 SING Y N 11 1CW O1 H1 SING N N 12 1CW C3 H2 SING N N 13 1CW C2 H3 SING N N 14 1CW C1 H4 SING N N 15 1CW O2 H5 SING N N 16 1CW N H6 SING N N 17 1CW N H7 SING N N 18 # 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 1CW SMILES ACDLabs 12.01 "O=C(O)c1cccc(N)c1O" 1CW InChI InChI 1.03 "InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)" 1CW InChIKey InChI 1.03 IQGMRVWUTCYCST-UHFFFAOYSA-N 1CW SMILES_CANONICAL CACTVS 3.370 "Nc1cccc(C(O)=O)c1O" 1CW SMILES CACTVS 3.370 "Nc1cccc(C(O)=O)c1O" 1CW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)N)O)C(=O)O" 1CW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)N)O)C(=O)O" # 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 1CW "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-2-hydroxybenzoic acid" 1CW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanyl-2-oxidanyl-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 1CW "Create component" 2012-12-07 RCSB 1CW "Initial release" 2013-12-11 RCSB #