data_BPY
# 
_chem_comp.id                                    BPY 
_chem_comp.name                                  BIPHENYL-2,3-DIOL 
_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                     2000-03-01 
_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                        186.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPY 
_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 
BPY CK1  CK1  C 0 1 Y N N 81.377 37.888 16.473 -1.737 -0.347 0.793  CK1  BPY 1  
BPY CK2  CK2  C 0 1 Y N N 82.791 38.329 16.417 -0.459 -0.091 0.299  CK2  BPY 2  
BPY CK3  CK3  C 0 1 Y N N 83.086 39.742 16.126 0.593  0.135  1.187  CK3  BPY 3  
BPY CK4  CK4  C 0 1 Y N N 82.012 40.700 15.900 0.361  0.094  2.557  CK4  BPY 4  
BPY CK5  CK5  C 0 1 Y N N 80.639 40.219 15.965 -0.914 -0.159 3.035  CK5  BPY 5  
BPY CK6  CK6  C 0 1 Y N N 80.290 38.846 16.243 -1.958 -0.379 2.155  CK6  BPY 6  
BPY CK7  CK7  C 0 1 Y N N 83.936 37.477 16.629 -0.220 -0.056 -1.164 CK7  BPY 7  
BPY CK8  CK8  C 0 1 Y N N 84.797 37.743 17.811 -0.897 0.864  -1.961 CK8  BPY 8  
BPY CK9  CK9  C 0 1 Y N N 85.972 36.871 18.046 -0.671 0.893  -3.322 CK9  BPY 9  
BPY CKA  CK10 C 0 1 Y N N 86.273 35.758 17.118 0.226  0.010  -3.895 CKA  BPY 10 
BPY CKB  CK11 C 0 1 Y N N 85.423 35.481 15.938 0.901  -0.905 -3.109 CKB  BPY 11 
BPY CKC  CK12 C 0 1 Y N N 84.257 36.353 15.710 0.687  -0.939 -1.746 CKC  BPY 12 
BPY OK1  OK1  O 0 1 N N N 82.282 42.013 15.630 1.383  0.310  3.427  OK1  BPY 13 
BPY OK2  OK2  O 0 1 N N N 84.346 40.202 16.058 1.843  0.385  0.714  OK2  BPY 14 
BPY HCK1 HCK1 H 0 0 N N N 81.130 36.834 16.688 -2.555 -0.520 0.109  HCK1 BPY 15 
BPY HCK5 HCK5 H 0 0 N N N 79.817 40.934 15.794 -1.094 -0.186 4.100  HCK5 BPY 16 
BPY HCK6 HCK6 H 0 0 N N N 79.230 38.539 16.278 -2.949 -0.577 2.534  HCK6 BPY 17 
BPY HCK8 HCK8 H 0 0 N N N 84.568 38.572 18.501 -1.599 1.553  -1.515 HCK8 BPY 18 
BPY HCK9 HCK9 H 0 0 N N N 86.625 37.051 18.915 -1.196 1.605  -3.941 HCK9 BPY 19 
BPY HC10 HC10 H 0 0 N N N 87.151 35.119 17.310 0.400  0.036  -4.961 HC10 BPY 20 
BPY HC11 HC11 H 0 0 N N N 85.651 34.650 15.249 1.600  -1.593 -3.561 HC11 BPY 21 
BPY HC12 HC12 H 0 0 N N N 83.612 36.160 14.835 1.214  -1.655 -1.133 HC12 BPY 22 
BPY H0K1 H0K1 H 0 0 N N N 81.581 42.637 15.482 1.777  -0.552 3.614  H0K1 BPY 23 
BPY HOK2 HOK2 H 0 0 N N N 84.536 41.113 15.870 1.914  1.343  0.605  HOK2 BPY 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 
BPY CK1 CK2  DOUB Y N 1  
BPY CK1 CK6  SING Y N 2  
BPY CK1 HCK1 SING N N 3  
BPY CK2 CK3  SING Y N 4  
BPY CK2 CK7  SING N N 5  
BPY CK3 CK4  DOUB Y N 6  
BPY CK3 OK2  SING N N 7  
BPY CK4 CK5  SING Y N 8  
BPY CK4 OK1  SING N N 9  
BPY CK5 CK6  DOUB Y N 10 
BPY CK5 HCK5 SING N N 11 
BPY CK6 HCK6 SING N N 12 
BPY CK7 CK8  DOUB Y N 13 
BPY CK7 CKC  SING Y N 14 
BPY CK8 CK9  SING Y N 15 
BPY CK8 HCK8 SING N N 16 
BPY CK9 CKA  DOUB Y N 17 
BPY CK9 HCK9 SING N N 18 
BPY CKA CKB  SING Y N 19 
BPY CKA HC10 SING N N 20 
BPY CKB CKC  DOUB Y N 21 
BPY CKB HC11 SING N N 22 
BPY CKC HC12 SING N N 23 
BPY OK1 H0K1 SING N N 24 
BPY OK2 HOK2 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 
BPY SMILES           ACDLabs              10.04 Oc2c(c1ccccc1)cccc2O                                                
BPY InChI            InChI                1.02b InChI=1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H 
BPY InChIKey         InChI                1.02b YKOQAAJBYBTSBS-UHFFFAOYAC                                           
BPY SMILES_CANONICAL CACTVS               3.341 Oc1cccc(c2ccccc2)c1O                                                
BPY SMILES           CACTVS               3.341 Oc1cccc(c2ccccc2)c1O                                                
BPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2O)O                                              
BPY SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2O)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 
BPY "SYSTEMATIC NAME" ACDLabs              10.04 biphenyl-2,3-diol        
BPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-phenylbenzene-1,2-diol 
# 
