data_4HB # _chem_comp.id 4HB _chem_comp.name "4,4'-DIHYDROXYBIPHENYL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-23 _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 186.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HB _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 3ZV6 _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 4HB CA1 CA1 C 0 1 Y N N 19.793 -1.453 40.279 0.742 0.000 0.015 CA1 4HB 1 4HB CA2 CA2 C 0 1 Y N N 20.737 -0.408 40.271 1.440 -1.206 0.016 CA2 4HB 2 4HB CA3 CA3 C 0 1 Y N N 20.366 0.910 40.015 2.819 -1.203 0.012 CA3 4HB 3 4HB CA4 CA4 C 0 1 Y N N 19.041 1.210 39.761 3.512 0.000 0.008 CA4 4HB 4 4HB OA4 OA4 O 0 1 N N N 18.652 2.476 39.505 4.871 0.000 0.004 OA4 4HB 5 4HB CA5 CA5 C 0 1 Y N N 18.097 0.202 39.760 2.819 1.203 0.007 CA5 4HB 6 4HB CA6 CA6 C 0 1 Y N N 18.469 -1.114 40.012 1.440 1.206 0.011 CA6 4HB 7 4HB CB1 CB1 C 0 1 Y N N 20.152 -2.789 40.540 -0.742 0.000 0.013 CB1 4HB 8 4HB CB2 CB2 C 0 1 Y N N 21.487 -3.132 40.816 -1.440 1.206 0.013 CB2 4HB 9 4HB CB3 CB3 C 0 1 Y N N 21.867 -4.448 41.074 -2.819 1.203 0.010 CB3 4HB 10 4HB CB4 CB4 C 0 1 Y N N 20.924 -5.467 41.074 -3.512 -0.000 0.008 CB4 4HB 11 4HB CB5 CB5 C 0 1 Y N N 19.592 -5.151 40.803 -2.819 -1.203 0.009 CB5 4HB 12 4HB CB6 CB6 C 0 1 Y N N 19.207 -3.830 40.540 -1.440 -1.206 0.005 CB6 4HB 13 4HB OAM OAM O 0 1 N N N 21.314 -6.753 41.325 -4.871 -0.000 0.006 OAM 4HB 14 4HB HA2 HA2 H 0 1 N N N 21.774 -0.634 40.468 0.902 -2.142 0.019 HA2 4HB 15 4HB HA6 HA6 H 0 1 N N N 17.716 -1.888 40.000 0.902 2.142 0.011 HA6 4HB 16 4HB HA3 HA3 H 0 1 N N N 21.110 1.693 40.015 3.361 -2.137 0.012 HA3 4HB 17 4HB HA4 HA4 H 0 1 N N N 17.714 2.495 39.355 5.262 -0.002 -0.880 HA4 4HB 18 4HB HA5 HA5 H 0 1 N N N 17.062 0.438 39.562 3.361 2.137 0.004 HA5 4HB 19 4HB HB2 HB2 H 0 1 N N N 22.238 -2.356 40.828 -0.902 2.142 0.015 HB2 4HB 20 4HB HB6 HB6 H 0 1 N N N 18.170 -3.608 40.334 -0.902 -2.142 0.001 HB6 4HB 21 4HB HB3 HB3 H 0 1 N N N 22.903 -4.677 41.275 -3.361 2.137 0.011 HB3 4HB 22 4HB HB5 HB5 H 0 1 N N N 18.849 -5.935 40.796 -3.361 -2.137 0.008 HB5 4HB 23 4HB HAM HAM H 0 1 N N N 20.558 -7.327 41.289 -5.262 0.001 -0.878 HAM 4HB 24 # 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 4HB CA1 CA2 SING Y N 1 4HB CA1 CA6 DOUB Y N 2 4HB CA1 CB1 SING N N 3 4HB CA2 CA3 DOUB Y N 4 4HB CA3 CA4 SING Y N 5 4HB CA4 OA4 SING N N 6 4HB CA4 CA5 DOUB Y N 7 4HB CA5 CA6 SING Y N 8 4HB CB1 CB2 SING Y N 9 4HB CB1 CB6 DOUB Y N 10 4HB CB2 CB3 DOUB Y N 11 4HB CB3 CB4 SING Y N 12 4HB CB4 CB5 DOUB Y N 13 4HB CB4 OAM SING N N 14 4HB CB5 CB6 SING Y N 15 4HB CA2 HA2 SING N N 16 4HB CA6 HA6 SING N N 17 4HB CA3 HA3 SING N N 18 4HB OA4 HA4 SING N N 19 4HB CA5 HA5 SING N N 20 4HB CB2 HB2 SING N N 21 4HB CB6 HB6 SING N N 22 4HB CB3 HB3 SING N N 23 4HB CB5 HB5 SING N N 24 4HB OAM HAM SING N N 25 # 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 4HB SMILES ACDLabs 12.01 "Oc2ccc(c1ccc(O)cc1)cc2" 4HB InChI InChI 1.03 "InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" 4HB InChIKey InChI 1.03 VCCBEIPGXKNHFW-UHFFFAOYSA-N 4HB SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)c2ccc(O)cc2" 4HB SMILES CACTVS 3.385 "Oc1ccc(cc1)c2ccc(O)cc2" 4HB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2ccc(cc2)O)O" 4HB SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2ccc(cc2)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 4HB "SYSTEMATIC NAME" ACDLabs 12.01 "biphenyl-4,4'-diol" 4HB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-hydroxyphenyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4HB "Create component" 2011-07-23 EBI 4HB "Modify descriptor" 2014-09-05 RCSB #