data_0R0 # _chem_comp.id 0R0 _chem_comp.name 2-hydroxybenzonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-Cyanophenol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 119.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0R0 _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 4EKR _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 0R0 NAA NAA N 0 1 N N N 5.856 11.071 -0.548 -2.990 -0.664 -0.005 NAA 0R0 1 0R0 CAC CAC C 0 1 N N N 5.055 10.411 -0.072 -1.861 -0.537 -0.004 CAC 0R0 2 0R0 CAI CAI C 0 1 Y N N 4.064 9.589 0.534 -0.438 -0.377 -0.002 CAI 0R0 3 0R0 CAG CAG C 0 1 Y N N 3.479 8.551 -0.156 0.395 -1.499 0.010 CAG 0R0 4 0R0 CAE CAE C 0 1 Y N N 2.497 7.764 0.434 1.764 -1.339 0.011 CAE 0R0 5 0R0 CAD CAD C 0 1 Y N N 2.073 8.026 1.730 2.318 -0.069 0.000 CAD 0R0 6 0R0 CAF CAF C 0 1 Y N N 2.653 9.070 2.436 1.506 1.048 -0.012 CAF 0R0 7 0R0 CAH CAH C 0 1 Y N N 3.650 9.845 1.829 0.127 0.905 -0.020 CAH 0R0 8 0R0 OAB OAB O 0 1 N N N 4.243 10.841 2.514 -0.671 2.002 -0.037 OAB 0R0 9 0R0 H1 H1 H 0 1 N N N 3.788 8.345 -1.170 -0.033 -2.491 0.019 H1 0R0 10 0R0 H2 H2 H 0 1 N N N 2.062 6.944 -0.118 2.407 -2.206 0.021 H2 0R0 11 0R0 H3 H3 H 0 1 N N N 1.300 7.423 2.184 3.392 0.047 0.002 H3 0R0 12 0R0 H4 H4 H 0 1 N N N 2.338 9.284 3.447 1.946 2.034 -0.021 H4 0R0 13 0R0 H5 H5 H 0 1 N N N 3.860 10.901 3.381 -0.905 2.332 0.841 H5 0R0 14 # # 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 0R0 NAA CAC TRIP N N 1 0R0 CAG CAE DOUB Y N 2 0R0 CAG CAI SING Y N 3 0R0 CAC CAI SING N N 4 0R0 CAE CAD SING Y N 5 0R0 CAI CAH DOUB Y N 6 0R0 CAD CAF DOUB Y N 7 0R0 CAH CAF SING Y N 8 0R0 CAH OAB SING N N 9 0R0 CAG H1 SING N N 10 0R0 CAE H2 SING N N 11 0R0 CAD H3 SING N N 12 0R0 CAF H4 SING N N 13 0R0 OAB H5 SING N N 14 # # 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 0R0 SMILES ACDLabs 12.01 "N#Cc1ccccc1O" 0R0 InChI InChI 1.03 "InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H" 0R0 InChIKey InChI 1.03 CHZCERSEMVWNHL-UHFFFAOYSA-N 0R0 SMILES_CANONICAL CACTVS 3.370 "Oc1ccccc1C#N" 0R0 SMILES CACTVS 3.370 "Oc1ccccc1C#N" 0R0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C#N)O" 0R0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C#N)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 0R0 "SYSTEMATIC NAME" ACDLabs 12.01 2-hydroxybenzonitrile 0R0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-oxidanylbenzenecarbonitrile # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0R0 "Create component" 2012-04-21 RCSB 0R0 "Initial release" 2012-08-31 RCSB 0R0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0R0 _pdbx_chem_comp_synonyms.name 2-Cyanophenol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##