data_BP6 # _chem_comp.id BP6 _chem_comp.name "2',6'-DICHLORO-BIPHENYL-2,6-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 255.097 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BP6 _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 BP6 CA1 CA1 C 0 1 Y N N 24.917 37.030 34.992 -0.002 -0.406 0.564 CA1 BP6 1 BP6 CA2 CA2 C 0 1 Y N N 25.489 36.723 36.250 -0.013 0.662 1.462 CA2 BP6 2 BP6 OA2 OA2 O 0 1 N N N 24.889 35.870 37.161 -0.011 1.941 1.001 OA2 BP6 3 BP6 CA3 CA3 C 0 1 Y N N 26.727 37.275 36.648 -0.014 0.413 2.830 CA3 BP6 4 BP6 OA3 OA3 O 0 1 N N N 27.207 36.914 37.893 -0.018 1.450 3.710 OA3 BP6 5 BP6 CA4 CA4 C 0 1 Y N N 27.431 38.160 35.790 -0.016 -0.891 3.296 CA4 BP6 6 BP6 CA5 CA5 C 0 1 Y N N 26.867 38.479 34.525 -0.012 -1.949 2.405 CA5 BP6 7 BP6 CA6 CA6 C 0 1 Y N N 25.621 37.913 34.136 -0.005 -1.714 1.045 CA6 BP6 8 BP6 CB1 CB1 C 0 1 Y N N 23.590 36.421 34.573 0.005 -0.150 -0.896 CB1 BP6 9 BP6 CB2 CB2 C 0 1 Y N N 23.509 35.039 34.230 -1.196 -0.030 -1.593 CB2 BP6 10 BP6 CB3 CB3 C 0 1 Y N N 22.286 34.435 33.836 -1.182 0.207 -2.953 CB3 BP6 11 BP6 CB4 CB4 C 0 1 Y N N 21.103 35.205 33.774 0.020 0.326 -3.625 CB4 BP6 12 BP6 CB5 CB5 C 0 1 Y N N 21.149 36.577 34.108 1.216 0.208 -2.940 CB5 BP6 13 BP6 CB6 CB6 C 0 1 Y N N 22.376 37.180 34.503 1.215 -0.024 -1.578 CB6 BP6 14 BP6 CL1 CL1 CL 0 0 N N N 24.877 33.960 34.260 -2.708 -0.178 -0.751 CL1 BP6 15 BP6 CL2 CL2 CL 0 0 N N N 22.241 38.874 34.879 2.716 -0.172 -0.720 CL2 BP6 16 BP6 HA2 HA2 H 0 1 N N N 25.273 35.664 38.005 -0.936 2.203 0.898 HA2 BP6 17 BP6 HA3 HA3 H 0 1 N N N 28.040 37.285 38.161 0.906 1.663 3.895 HA3 BP6 18 BP6 HA4 HA4 H 0 1 N N N 28.398 38.591 36.100 -0.021 -1.083 4.359 HA4 BP6 19 BP6 HA5 HA5 H 0 1 N N N 27.397 39.167 33.844 -0.014 -2.964 2.775 HA5 BP6 20 BP6 HA6 HA6 H 0 1 N N N 25.192 38.164 33.151 -0.001 -2.544 0.354 HA6 BP6 21 BP6 HB3 HB3 H 0 1 N N N 22.255 33.363 33.577 -2.113 0.300 -3.494 HB3 BP6 22 BP6 HB4 HB4 H 0 1 N N N 20.152 34.739 33.467 0.026 0.512 -4.689 HB4 BP6 23 BP6 HB5 HB5 H 0 1 N N N 20.226 37.178 34.060 2.152 0.301 -3.470 HB5 BP6 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 BP6 CA1 CA2 DOUB Y N 1 BP6 CA1 CA6 SING Y N 2 BP6 CA1 CB1 SING Y N 3 BP6 CA2 OA2 SING N N 4 BP6 CA2 CA3 SING Y N 5 BP6 OA2 HA2 SING N N 6 BP6 CA3 OA3 SING N N 7 BP6 CA3 CA4 DOUB Y N 8 BP6 OA3 HA3 SING N N 9 BP6 CA4 CA5 SING Y N 10 BP6 CA4 HA4 SING N N 11 BP6 CA5 CA6 DOUB Y N 12 BP6 CA5 HA5 SING N N 13 BP6 CA6 HA6 SING N N 14 BP6 CB1 CB2 DOUB Y N 15 BP6 CB1 CB6 SING Y N 16 BP6 CB2 CB3 SING Y N 17 BP6 CB2 CL1 SING N N 18 BP6 CB3 CB4 DOUB Y N 19 BP6 CB3 HB3 SING N N 20 BP6 CB4 CB5 SING Y N 21 BP6 CB4 HB4 SING N N 22 BP6 CB5 CB6 DOUB Y N 23 BP6 CB5 HB5 SING N N 24 BP6 CB6 CL2 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 BP6 SMILES ACDLabs 10.04 "Clc2cccc(Cl)c2c1c(O)c(O)ccc1" BP6 SMILES_CANONICAL CACTVS 3.341 "Oc1cccc(c1O)c2c(Cl)cccc2Cl" BP6 SMILES CACTVS 3.341 "Oc1cccc(c1O)c2c(Cl)cccc2Cl" BP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)c2c(cccc2Cl)Cl" BP6 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)c2c(cccc2Cl)Cl" BP6 InChI InChI 1.03 "InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H" BP6 InChIKey InChI 1.03 MCZUCSAAGDCHHN-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 BP6 "SYSTEMATIC NAME" ACDLabs 10.04 "2',6'-dichlorobiphenyl-2,3-diol" BP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2,6-dichlorophenyl)benzene-1,2-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 BP6 "Create component" 2002-05-01 RCSB BP6 "Modify aromatic_flag" 2011-06-04 RCSB BP6 "Modify descriptor" 2011-06-04 RCSB #