data_CH9 # _chem_comp.id CH9 _chem_comp.name 2-HYDROXYBIPHENYL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,1'-BIPHENYL-2-OL; 2-PHENYLPHENOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-16 _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 170.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CH9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CH9 CAH CAH C 0 1 Y N N 39.873 23.779 -4.171 -1.551 -1.132 -0.666 CAH CH9 1 CH9 CAC CAC C 0 1 Y N N 40.656 24.294 -5.205 -2.930 -1.075 -0.675 CAC CH9 2 CH9 CAB CAB C 0 1 Y N N 41.438 25.429 -4.992 -3.588 -0.083 0.029 CAB CH9 3 CH9 CAD CAD C 0 1 Y N N 41.433 26.055 -3.747 -2.870 0.857 0.746 CAD CH9 4 CH9 CAI CAI C 0 1 Y N N 40.646 25.542 -2.717 -1.491 0.806 0.767 CAI CH9 5 CH9 CAL CAL C 0 1 Y N N 39.861 24.403 -2.919 -0.822 -0.188 0.055 CAL CH9 6 CH9 CAM CAM C 0 1 Y N N 39.077 23.905 -1.872 0.660 -0.244 0.069 CAM CH9 7 CH9 CAJ CAJ C 0 1 Y N N 39.688 23.469 -0.693 1.313 -1.440 0.359 CAJ CH9 8 CH9 CAF CAF C 0 1 Y N N 38.922 22.975 0.363 2.692 -1.487 0.371 CAF CH9 9 CH9 CAE CAE C 0 1 Y N N 37.534 22.914 0.247 3.430 -0.351 0.089 CAE CH9 10 CH9 CAG CAG C 0 1 Y N N 36.916 23.351 -0.925 2.793 0.839 -0.206 CAG CH9 11 CH9 CAK CAK C 0 1 Y N N 37.682 23.845 -1.980 1.409 0.901 -0.221 CAK CH9 12 CH9 OAA OAA O 0 1 N N N 37.055 24.263 -3.113 0.782 2.070 -0.511 OAA CH9 13 CH9 HAH HAH H 0 1 N N N 39.274 22.896 -4.338 -1.038 -1.906 -1.217 HAH CH9 14 CH9 HAC HAC H 0 1 N N N 40.656 23.813 -6.172 -3.496 -1.806 -1.234 HAC CH9 15 CH9 HAB HAB H 0 1 N N N 42.047 25.823 -5.792 -4.667 -0.043 0.019 HAB CH9 16 CH9 HAD HAD H 0 1 N N N 42.037 26.935 -3.581 -3.389 1.629 1.294 HAD CH9 17 CH9 HAI HAI H 0 1 N N N 40.643 26.029 -1.753 -0.931 1.540 1.328 HAI CH9 18 CH9 HAJ HAJ H 0 1 N N N 40.763 23.515 -0.599 0.740 -2.329 0.579 HAJ CH9 19 CH9 HAF HAF H 0 1 N N N 39.404 22.640 1.270 3.197 -2.414 0.600 HAF CH9 20 CH9 HAE HAE H 0 1 N N N 36.939 22.530 1.062 4.509 -0.395 0.099 HAE CH9 21 CH9 HAG HAG H 0 1 N N N 35.841 23.306 -1.015 3.375 1.723 -0.425 HAG CH9 22 CH9 HAA HAA H 0 1 N N N 36.125 24.360 -2.943 0.652 2.088 -1.469 HAA CH9 23 # # 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 CH9 CAH CAC DOUB Y N 1 CH9 CAH CAL SING Y N 2 CH9 CAH HAH SING N N 3 CH9 CAC CAB SING Y N 4 CH9 CAC HAC SING N N 5 CH9 CAB CAD DOUB Y N 6 CH9 CAB HAB SING N N 7 CH9 CAD CAI SING Y N 8 CH9 CAD HAD SING N N 9 CH9 CAI CAL DOUB Y N 10 CH9 CAI HAI SING N N 11 CH9 CAL CAM SING Y N 12 CH9 CAM CAJ SING Y N 13 CH9 CAM CAK DOUB Y N 14 CH9 CAJ CAF DOUB Y N 15 CH9 CAJ HAJ SING N N 16 CH9 CAF CAE SING Y N 17 CH9 CAF HAF SING N N 18 CH9 CAE CAG DOUB Y N 19 CH9 CAE HAE SING N N 20 CH9 CAG CAK SING Y N 21 CH9 CAG HAG SING N N 22 CH9 CAK OAA SING N N 23 CH9 OAA HAA SING N N 24 # # 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 CH9 SMILES ACDLabs 10.04 Oc2ccccc2c1ccccc1 CH9 SMILES_CANONICAL CACTVS 3.341 Oc1ccccc1c2ccccc2 CH9 SMILES CACTVS 3.341 Oc1ccccc1c2ccccc2 CH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccccc2O" CH9 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccccc2O" CH9 InChI InChI 1.03 "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" CH9 InChIKey InChI 1.03 LLEMOWNGBBNAJR-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 CH9 "SYSTEMATIC NAME" ACDLabs 10.04 biphenyl-2-ol CH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-phenylphenol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CH9 "Create component" 2005-09-16 RCSB CH9 "Modify aromatic_flag" 2011-06-04 RCSB CH9 "Modify descriptor" 2011-06-04 RCSB CH9 "Initial release" 2015-08-19 RCSB CH9 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CH9 "1,1'-BIPHENYL-2-OL" ? ? 2 CH9 2-PHENYLPHENOL ? ? ##