data_069 # _chem_comp.id 069 _chem_comp.name N,3-DIHYDROXYBENZAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type ? _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 2009-02-02 _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 153.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 069 _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 2WA4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 069 C3 C3 C 0 1 Y N N 17.074 25.774 29.133 -2.259 0.406 0.017 C3 069 1 069 O3 O3 O 0 1 N N N 16.109 26.383 29.861 -3.278 1.306 0.028 O3 069 2 069 C2 C2 C 0 1 Y N N 18.368 26.249 29.272 -0.946 0.848 0.015 C2 069 3 069 C1 C1 C 0 1 Y N N 19.406 25.708 28.533 0.097 -0.079 0.004 C1 069 4 069 C C C 0 1 N N N 20.840 26.327 28.671 1.501 0.384 0.003 C 069 5 069 O O O 0 1 N N N 21.073 27.261 29.469 1.748 1.574 0.012 O 069 6 069 N N N 0 1 N N N 21.739 25.845 27.804 2.506 -0.513 -0.008 N 069 7 069 C6 C6 C 0 1 Y N N 19.101 24.639 27.655 -0.190 -1.445 -0.006 C6 069 8 069 C5 C5 C 0 1 Y N N 17.792 24.145 27.538 -1.502 -1.874 -0.004 C5 069 9 069 C4 C4 C 0 1 Y N N 16.748 24.727 28.284 -2.534 -0.954 0.013 C4 069 10 069 O2 O2 O 0 1 N N N 23.034 26.319 27.739 3.851 -0.069 -0.009 O2 069 11 069 H3 H3 H 0 1 N N N 16.422 26.526 30.746 -3.576 1.573 -0.852 H3 069 12 069 H2 H2 H 0 1 N N N 18.569 27.052 29.966 -0.730 1.906 0.023 H2 069 13 069 H4 H4 H 0 1 N N N 15.732 24.371 28.198 -3.559 -1.296 0.019 H4 069 14 069 H6 H6 H 0 1 N N N 19.890 24.196 27.065 0.614 -2.166 -0.015 H6 069 15 069 H H H 0 1 N N N 21.462 25.114 27.180 2.309 -1.462 -0.015 H 069 16 069 HA HA H 0 1 N N N 23.287 26.428 26.830 4.501 -0.785 -0.018 HA 069 17 069 H5 H5 H 0 1 N N N 17.585 23.318 26.875 -1.722 -2.931 -0.012 H5 069 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 069 C3 O3 SING N N 1 069 C3 C2 SING Y N 2 069 C3 C4 DOUB Y N 3 069 C2 C1 DOUB Y N 4 069 C1 C SING N N 5 069 C1 C6 SING Y N 6 069 C O DOUB N N 7 069 C N SING N N 8 069 N O2 SING N N 9 069 C6 C5 DOUB Y N 10 069 C5 C4 SING Y N 11 069 O3 H3 SING N N 12 069 C2 H2 SING N N 13 069 C4 H4 SING N N 14 069 C6 H6 SING N N 15 069 N H SING N N 16 069 O2 HA SING N N 17 069 C5 H5 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 069 SMILES ACDLabs 10.04 "O=C(c1cc(O)ccc1)NO" 069 SMILES_CANONICAL CACTVS 3.352 "ONC(=O)c1cccc(O)c1" 069 SMILES CACTVS 3.352 "ONC(=O)c1cccc(O)c1" 069 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)O)C(=O)NO" 069 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)O)C(=O)NO" 069 InChI InChI 1.03 "InChI=1S/C7H7NO3/c9-6-3-1-2-5(4-6)7(10)8-11/h1-4,9,11H,(H,8,10)" 069 InChIKey InChI 1.03 IRGXGFPSYHAJER-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 069 "SYSTEMATIC NAME" ACDLabs 10.04 N,3-dihydroxybenzamide 069 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 N,3-dihydroxybenzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 069 "Create component" 2009-02-02 EBI 069 "Modify aromatic_flag" 2011-06-04 RCSB 069 "Modify descriptor" 2011-06-04 RCSB #