data_OBP
# 
_chem_comp.id                                    OBP 
_chem_comp.name                                  
;2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;2'-HYDROXYBIPHENYL-2-SULFINIC ACID
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-15 
_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                        234.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OBP 
_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 
OBP CX1  CX1  C 0 1 Y N N 123.397 11.046 18.651 -1.232 -1.909 0.729  CX1  OBP 1  
OBP CX2  CX2  C 0 1 Y N N 122.964 11.877 17.461 -0.674 -0.704 0.306  CX2  OBP 2  
OBP CX3  CX3  C 0 1 Y N N 122.915 11.238 16.058 -1.502 0.319  -0.150 CX3  OBP 3  
OBP CX4  CX4  C 0 1 Y N N 123.323 9.806  15.928 -2.868 0.131  -0.192 CX4  OBP 4  
OBP CX5  CX5  C 0 1 Y N N 123.751 9.006  17.130 -3.417 -1.067 0.229  CX5  OBP 5  
OBP CX6  CX6  C 0 1 Y N N 123.781 9.629  18.482 -2.600 -2.084 0.689  CX6  OBP 6  
OBP CX7  CX7  C 0 1 Y N N 122.613 13.238 17.728 0.796  -0.510 0.347  CX7  OBP 7  
OBP CX8  CX8  C 0 1 Y N N 121.233 13.640 18.138 1.372  0.269  1.349  CX8  OBP 8  
OBP CX9  CX9  C 0 1 Y N N 120.932 15.081 18.407 2.740  0.447  1.382  CX9  OBP 9  
OBP CXA  CX10 C 0 1 Y N N 122.016 16.110 18.267 3.544  -0.151 0.428  CXA  OBP 10 
OBP CXB  CX11 C 0 1 Y N N 123.398 15.711 17.855 2.984  -0.930 -0.567 CXB  OBP 11 
OBP CXC  CX12 C 0 1 Y N N 123.701 14.275 17.588 1.612  -1.117 -0.613 CXC  OBP 12 
OBP OH   OH   O 0 1 N N N 125.015 13.978 17.207 1.060  -1.883 -1.590 OH   OBP 13 
OBP SX1  SX1  S 0 1 N N S 122.153 12.348 14.651 -0.804 1.846  -0.687 SX1  OBP 14 
OBP OX1  OX1  O 0 1 N N N 123.290 13.322 14.523 0.537  1.437  -0.918 OX1  OBP 15 
OBP OX2  OX2  O 0 1 N N N 122.073 11.459 13.500 -0.639 2.547  0.655  OX2  OBP 16 
OBP HX1  HX1  H 0 1 N N N 123.425 11.494 19.633 -0.595 -2.704 1.088  HX1  OBP 17 
OBP HX4  HX4  H 0 1 N N N 123.311 9.337  14.955 -3.511 0.922  -0.550 HX4  OBP 18 
OBP HX5  HX5  H 0 1 N N N 124.039 7.972  17.010 -4.487 -1.208 0.198  HX5  OBP 19 
OBP HX6  HX6  H 0 1 N N N 124.083 9.045  19.339 -3.034 -3.017 1.016  HX6  OBP 20 
OBP HX8  HX8  H 0 1 N N N 120.458 12.895 18.240 0.747  0.737  2.095  HX8  OBP 21 
OBP HX9  HX9  H 0 1 N N N 119.937 15.380 18.701 3.184  1.054  2.157  HX9  OBP 22 
OBP HX10 HX10 H 0 0 N N N 121.796 17.149 18.466 4.614  -0.009 0.461  HX10 OBP 23 
OBP HX11 HX11 H 0 0 N N N 124.171 16.458 17.752 3.617  -1.394 -1.309 HX11 OBP 24 
OBP HOH  HOH  H 0 1 N N N 125.063 13.911 16.261 1.104  -2.799 -1.285 HOH  OBP 25 
OBP HX2  HX2  H 0 1 N N N 122.056 11.974 12.702 -0.255 3.415  0.471  HX2  OBP 26 
# 
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 
OBP CX1 CX2  DOUB Y N 1  
OBP CX1 CX6  SING Y N 2  
OBP CX1 HX1  SING N N 3  
OBP CX2 CX3  SING Y N 4  
OBP CX2 CX7  SING N N 5  
OBP CX3 CX4  DOUB Y N 6  
OBP CX3 SX1  SING N N 7  
OBP CX4 CX5  SING Y N 8  
OBP CX4 HX4  SING N N 9  
OBP CX5 CX6  DOUB Y N 10 
OBP CX5 HX5  SING N N 11 
OBP CX6 HX6  SING N N 12 
OBP CX7 CX8  DOUB Y N 13 
OBP CX7 CXC  SING Y N 14 
OBP CX8 CX9  SING Y N 15 
OBP CX8 HX8  SING N N 16 
OBP CX9 CXA  DOUB Y N 17 
OBP CX9 HX9  SING N N 18 
OBP CXA CXB  SING Y N 19 
OBP CXA HX10 SING N N 20 
OBP CXB CXC  DOUB Y N 21 
OBP CXB HX11 SING N N 22 
OBP CXC OH   SING N N 23 
OBP OH  HOH  SING N N 24 
OBP SX1 OX1  DOUB N N 25 
OBP SX1 OX2  SING N N 26 
OBP OX2 HX2  SING N N 27 
# 
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 
OBP SMILES           ACDLabs              10.04 O=S(O)c2c(c1ccccc1O)cccc2                                                                 
OBP InChI            InChI                1.02b InChI=1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/f/h14H 
OBP InChIKey         InChI                1.02b HPKSNFTYZHYEKV-YHMJCDSICI                                                                 
OBP SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1c2ccccc2[S@](O)=O                                                                
OBP SMILES           CACTVS               3.341 Oc1ccccc1c2ccccc2[S](O)=O                                                                 
OBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccccc2[S@@](=O)O)O                                                           
OBP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2ccccc2S(=O)O)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 
OBP "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-hydroxybiphenyl-2-sulfinic acid
;
OBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-hydroxyphenyl)benzenesulfinic acid" 
# 
