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                    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                        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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b SNGROCQMAKYWRE-UHFFFAOYAW                                               
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                                              
# 
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 
# 
