data_BP3 # _chem_comp.id BP3 _chem_comp.name "2'-CHLORO-BIPHENYL-2,3-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl 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 220.652 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BP3 _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 1LGT _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 BP3 CA1 CA1 C 0 1 Y N N 22.490 21.771 16.533 -0.701 -0.122 0.462 CA1 BP3 1 BP3 CA2 CA2 C 0 1 Y N N 21.124 22.006 16.281 0.190 0.539 1.309 CA2 BP3 2 BP3 OA2 OA2 O 0 1 N N N 20.609 23.281 16.237 1.152 1.347 0.790 OA2 BP3 3 BP3 CA3 CA3 C 0 1 Y N N 20.217 20.938 16.063 0.096 0.360 2.684 CA3 BP3 4 BP3 OA3 OA3 O 0 1 N N N 18.884 21.225 15.822 0.965 0.999 3.514 OA3 BP3 5 BP3 CA4 CA4 C 0 1 Y N N 20.674 19.603 16.092 -0.885 -0.463 3.210 CA4 BP3 6 BP3 CA5 CA5 C 0 1 Y N N 22.046 19.351 16.341 -1.771 -1.115 2.371 CA5 BP3 7 BP3 CA6 CA6 C 0 1 Y N N 22.946 20.433 16.561 -1.684 -0.949 1.003 CA6 BP3 8 BP3 CB1 CB1 C 0 1 Y N N 23.429 22.922 16.767 -0.605 0.056 -1.006 CB1 BP3 9 BP3 CB2 CB2 C 0 1 Y N N 23.379 23.705 17.961 0.563 -0.295 -1.680 CB2 BP3 10 BP3 CB3 CB3 C 0 1 Y N N 24.273 24.793 18.160 0.643 -0.131 -3.049 CB3 BP3 11 BP3 CB4 CB4 C 0 1 Y N N 25.234 25.113 17.168 -0.427 0.392 -3.749 CB4 BP3 12 BP3 CB5 CB5 C 0 1 Y N N 25.293 24.341 15.982 -1.587 0.748 -3.085 CB5 BP3 13 BP3 CB6 CB6 C 0 1 Y N N 24.394 23.258 15.791 -1.681 0.583 -1.718 CB6 BP3 14 BP3 CL1 CL1 CL 0 0 N N N 22.252 23.423 19.272 1.909 -0.952 -0.801 CL1 BP3 15 BP3 HA2 HA2 H 0 1 N N N 19.688 23.440 16.067 0.770 2.234 0.730 HA2 BP3 16 BP3 HA3 HA3 H 0 1 N N N 18.276 20.510 15.676 1.721 0.409 3.634 HA3 BP3 17 BP3 HA4 HA4 H 0 1 N N N 19.971 18.770 15.923 -0.959 -0.598 4.279 HA4 BP3 18 BP3 HA5 HA5 H 0 1 N N N 22.414 18.311 16.364 -2.533 -1.756 2.787 HA5 BP3 19 BP3 HA6 HA6 H 0 1 N N N 24.013 20.232 16.756 -2.378 -1.460 0.352 HA6 BP3 20 BP3 HB3 HB3 H 0 1 N N N 24.221 25.390 19.086 1.546 -0.408 -3.573 HB3 BP3 21 BP3 HB4 HB4 H 0 1 N N N 25.930 25.956 17.318 -0.358 0.523 -4.819 HB4 BP3 22 BP3 HB5 HB5 H 0 1 N N N 26.039 24.583 15.207 -2.421 1.156 -3.637 HB5 BP3 23 BP3 HB6 HB6 H 0 1 N N N 24.447 22.664 14.863 -2.588 0.861 -1.201 HB6 BP3 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 BP3 CA1 CA2 DOUB Y N 1 BP3 CA1 CA6 SING Y N 2 BP3 CA1 CB1 SING Y N 3 BP3 CA2 OA2 SING N N 4 BP3 CA2 CA3 SING Y N 5 BP3 OA2 HA2 SING N N 6 BP3 CA3 OA3 SING N N 7 BP3 CA3 CA4 DOUB Y N 8 BP3 OA3 HA3 SING N N 9 BP3 CA4 CA5 SING Y N 10 BP3 CA4 HA4 SING N N 11 BP3 CA5 CA6 DOUB Y N 12 BP3 CA5 HA5 SING N N 13 BP3 CA6 HA6 SING N N 14 BP3 CB1 CB2 DOUB Y N 15 BP3 CB1 CB6 SING Y N 16 BP3 CB2 CB3 SING Y N 17 BP3 CB2 CL1 SING N N 18 BP3 CB3 CB4 DOUB Y N 19 BP3 CB3 HB3 SING N N 20 BP3 CB4 CB5 SING Y N 21 BP3 CB4 HB4 SING N N 22 BP3 CB5 CB6 DOUB Y N 23 BP3 CB5 HB5 SING N N 24 BP3 CB6 HB6 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 BP3 SMILES ACDLabs 10.04 "Clc2ccccc2c1c(O)c(O)ccc1" BP3 SMILES_CANONICAL CACTVS 3.341 "Oc1cccc(c1O)c2ccccc2Cl" BP3 SMILES CACTVS 3.341 "Oc1cccc(c1O)c2ccccc2Cl" BP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2cccc(c2O)O)Cl" BP3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2cccc(c2O)O)Cl" BP3 InChI InChI 1.03 "InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H" BP3 InChIKey InChI 1.03 SNGROCQMAKYWRE-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 BP3 "SYSTEMATIC NAME" ACDLabs 10.04 "2'-chlorobiphenyl-2,3-diol" BP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-chlorophenyl)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 BP3 "Create component" 2002-05-01 RCSB BP3 "Modify aromatic_flag" 2011-06-04 RCSB BP3 "Modify descriptor" 2011-06-04 RCSB #