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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b MCZUCSAAGDCHHN-UHFFFAOYAW                                                  
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                                             
# 
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 
# 
