data_ODO # _chem_comp.id ODO _chem_comp.name "4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 167.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODO _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 4BDB _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 ODO O11 O11 O 0 1 N N N -35.163 35.047 10.252 3.807 0.403 0.000 O11 ODO 1 ODO C8 C8 C 0 1 N N N -36.308 36.221 8.120 2.251 -1.873 -0.015 C8 ODO 2 ODO C7 C7 C 0 1 N N N -36.573 34.794 8.521 1.638 -0.496 0.001 C7 ODO 3 ODO C2 C2 C 0 1 Y N N -37.516 33.953 7.749 0.173 -0.343 0.008 C2 ODO 4 ODO O10 O10 O 0 1 N N N -37.138 35.129 5.655 0.393 2.039 0.029 O10 ODO 5 ODO C3 C3 C 0 1 Y N N -37.658 34.081 6.345 -0.401 0.937 0.022 C3 ODO 6 ODO C4 C4 C 0 1 Y N N -38.362 33.136 5.611 -1.778 1.073 0.028 C4 ODO 7 ODO C5 C5 C 0 1 Y N N -38.938 32.049 6.257 -2.587 -0.054 0.020 C5 ODO 8 ODO O12 O12 O 0 1 N N N -39.550 31.072 5.522 -3.938 0.084 0.026 O12 ODO 9 ODO C6 C6 C 0 1 Y N N -38.850 31.928 7.635 -2.020 -1.323 0.006 C6 ODO 10 ODO C1 C1 C 0 1 Y N N -38.155 32.874 8.367 -0.651 -1.471 -0.005 C1 ODO 11 ODO N N N 0 1 N N N -36.050 34.218 9.541 2.399 0.551 0.007 N ODO 12 ODO H11 H11 H 0 1 N N N -34.808 34.570 10.993 4.291 1.241 0.006 H11 ODO 13 ODO H81C H81C H 0 0 N N N -35.584 36.669 8.816 2.395 -2.195 -1.046 H81C ODO 14 ODO H82C H82C H 0 0 N N N -35.899 36.245 7.099 3.214 -1.847 0.496 H82C ODO 15 ODO H83C H83C H 0 0 N N N -37.248 36.791 8.152 1.588 -2.572 0.495 H83C ODO 16 ODO H1 H1 H 0 1 N N N -38.105 32.777 9.441 -0.214 -2.458 -0.021 H1 ODO 17 ODO H10 H10 H 0 1 N N N -37.340 35.032 4.732 0.619 2.366 -0.853 H10 ODO 18 ODO H4 H4 H 0 1 N N N -38.462 33.245 4.541 -2.223 2.057 0.039 H4 ODO 19 ODO H12 H12 H 0 1 N N N -39.891 30.404 6.105 -4.332 0.132 -0.856 H12 ODO 20 ODO H6 H6 H 0 1 N N N -39.323 31.097 8.136 -2.656 -2.196 0.001 H6 ODO 21 # 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 ODO O11 N SING N N 1 ODO C8 C7 SING N N 2 ODO C7 C2 SING N N 3 ODO C7 N DOUB N E 4 ODO C2 C3 SING Y N 5 ODO C2 C1 DOUB Y N 6 ODO O10 C3 SING N N 7 ODO C3 C4 DOUB Y N 8 ODO C4 C5 SING Y N 9 ODO C5 O12 SING N N 10 ODO C5 C6 DOUB Y N 11 ODO C6 C1 SING Y N 12 ODO O11 H11 SING N N 13 ODO C8 H81C SING N N 14 ODO C8 H82C SING N N 15 ODO C8 H83C SING N N 16 ODO C1 H1 SING N N 17 ODO O10 H10 SING N N 18 ODO C4 H4 SING N N 19 ODO O12 H12 SING N N 20 ODO C6 H6 SING N N 21 # 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 ODO SMILES ACDLabs 12.01 "N(/O)=C(\c1ccc(O)cc1O)C" ODO InChI InChI 1.03 "InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+" ODO InChIKey InChI 1.03 FQPRUMXSHZSJGM-WEVVVXLNSA-N ODO SMILES_CANONICAL CACTVS 3.385 "C\C(=N/O)c1ccc(O)cc1O" ODO SMILES CACTVS 3.385 "CC(=NO)c1ccc(O)cc1O" ODO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=N\O)/c1ccc(cc1O)O" ODO SMILES "OpenEye OEToolkits" 1.9.2 "CC(=NO)c1ccc(cc1O)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 ODO "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol" ODO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ODO "Create component" 2012-10-05 EBI ODO "Initial release" 2013-06-26 RCSB ODO "Modify descriptor" 2014-09-05 RCSB #