data_CUH # _chem_comp.id CUH _chem_comp.name 2,3,4-Trihydroxybenzophenone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-05 _chem_comp.pdbx_modified_date 2018-06-01 _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 230.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUH _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 6F69 _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 CUH C10 C1 C 0 1 Y N N -7.904 -12.144 31.294 -1.136 -0.234 0.752 C10 CUH 1 CUH C13 C2 C 0 1 Y N N -9.058 -10.403 29.444 -2.448 1.092 -1.316 C13 CUH 2 CUH C01 C3 C 0 1 Y N N -14.303 -12.204 32.391 4.150 -1.264 -0.758 C01 CUH 3 CUH C02 C4 C 0 1 Y N N -13.776 -13.426 32.029 4.369 -0.162 0.050 C02 CUH 4 CUH C03 C5 C 0 1 Y N N -12.409 -13.609 31.968 3.312 0.638 0.431 C03 CUH 5 CUH C04 C6 C 0 1 Y N N -11.575 -12.563 32.284 2.019 0.335 0.001 C04 CUH 6 CUH C05 C7 C 0 1 Y N N -12.097 -11.313 32.615 1.805 -0.779 -0.814 C05 CUH 7 CUH C06 C8 C 0 1 Y N N -13.463 -11.151 32.690 2.871 -1.571 -1.189 C06 CUH 8 CUH C07 C9 C 0 1 N N N -10.086 -12.822 32.191 0.882 1.188 0.406 C07 CUH 9 CUH O08 O1 O 0 1 N N N -9.558 -13.671 32.836 1.082 2.210 1.033 O08 CUH 10 CUH C09 C10 C 0 1 Y N N -9.275 -11.999 31.224 -0.493 0.799 0.051 C09 CUH 11 CUH C11 C11 C 0 1 Y N N -7.104 -11.421 30.441 -2.429 -0.597 0.406 C11 CUH 12 CUH C12 C12 C 0 1 Y N N -7.678 -10.568 29.520 -3.084 0.065 -0.627 C12 CUH 13 CUH C14 C13 C 0 1 Y N N -9.865 -11.139 30.294 -1.163 1.457 -0.986 C14 CUH 14 CUH O15 O2 O 0 1 N N N -6.822 -9.852 28.697 -4.352 -0.289 -0.960 O15 CUH 15 CUH O16 O3 O 0 1 N N N -5.710 -11.580 30.516 -3.057 -1.602 1.077 O16 CUH 16 CUH O17 O4 O 0 1 N N N -7.308 -13.002 32.215 -0.493 -0.877 1.760 O17 CUH 17 CUH H131 H1 H 0 0 N N N -9.491 -9.713 28.735 -2.963 1.601 -2.117 H131 CUH 18 CUH H011 H2 H 0 0 N N N -15.374 -12.071 32.440 4.981 -1.885 -1.058 H011 CUH 19 CUH H021 H3 H 0 0 N N N -14.438 -14.246 31.791 5.370 0.072 0.382 H021 CUH 20 CUH H031 H4 H 0 0 N N N -11.999 -14.564 31.675 3.485 1.498 1.062 H031 CUH 21 CUH H051 H5 H 0 0 N N N -11.437 -10.481 32.811 0.808 -1.020 -1.151 H051 CUH 22 CUH H061 H6 H 0 0 N N N -13.877 -10.198 32.983 2.707 -2.429 -1.823 H061 CUH 23 CUH H141 H7 H 0 0 N N N -10.940 -11.050 30.239 -0.674 2.255 -1.525 H141 CUH 24 CUH H151 H8 H 0 0 N N N -5.923 -10.093 28.888 -4.404 -0.977 -1.637 H151 CUH 25 CUH H161 H9 H 0 0 N N N -5.498 -12.202 31.203 -3.557 -1.306 1.850 H161 CUH 26 CUH H171 H10 H 0 0 N N N -7.981 -13.476 32.688 -0.623 -0.475 2.629 H171 CUH 27 # 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 CUH O15 C12 SING N N 1 CUH C13 C12 DOUB Y N 2 CUH C13 C14 SING Y N 3 CUH C12 C11 SING Y N 4 CUH C14 C09 DOUB Y N 5 CUH C11 O16 SING N N 6 CUH C11 C10 DOUB Y N 7 CUH C09 C10 SING Y N 8 CUH C09 C07 SING N N 9 CUH C10 O17 SING N N 10 CUH C03 C02 DOUB Y N 11 CUH C03 C04 SING Y N 12 CUH C02 C01 SING Y N 13 CUH C07 C04 SING N N 14 CUH C07 O08 DOUB N N 15 CUH C04 C05 DOUB Y N 16 CUH C01 C06 DOUB Y N 17 CUH C05 C06 SING Y N 18 CUH C13 H131 SING N N 19 CUH C01 H011 SING N N 20 CUH C02 H021 SING N N 21 CUH C03 H031 SING N N 22 CUH C05 H051 SING N N 23 CUH C06 H061 SING N N 24 CUH C14 H141 SING N N 25 CUH O15 H151 SING N N 26 CUH O16 H161 SING N N 27 CUH O17 H171 SING N N 28 # 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 CUH InChI InChI 1.03 "InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H" CUH InChIKey InChI 1.03 HTQNYBBTZSBWKL-UHFFFAOYSA-N CUH SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(O)c1O)C(=O)c2ccccc2" CUH SMILES CACTVS 3.385 "Oc1ccc(c(O)c1O)C(=O)c2ccccc2" CUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)c2ccc(c(c2O)O)O" CUH SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)c2ccc(c(c2O)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 CUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phenyl-[2,3,4-tris(oxidanyl)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUH "Create component" 2017-12-05 EBI CUH "Initial release" 2018-06-06 RCSB #