data_B08
# 
_chem_comp.id                                    B08 
_chem_comp.name                                  
;(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        434.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B08 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  PDBJ 
# 
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 
B08 CAN  CAN  C 0 1 Y N N 9.594  37.273 27.303 6.070  -4.008 3.628  CAN  B08 1  
B08 CAI  CAI  C 0 1 Y N N 10.176 38.384 26.704 5.954  -4.576 4.897  CAI  B08 2  
B08 CAH  CAH  C 0 1 Y N N 9.384  39.319 26.049 6.158  -3.793 6.033  CAH  B08 3  
B08 CAJ  CAJ  C 0 1 Y N N 8.006  39.134 25.995 6.477  -2.441 5.900  CAJ  B08 4  
B08 CAO  CAO  C 0 1 Y N N 7.426  38.021 26.598 6.593  -1.874 4.631  CAO  B08 5  
B08 CAW  CAW  C 0 1 Y N N 8.214  37.087 27.258 6.389  -2.657 3.495  CAW  B08 6  
B08 CAY  CAY  C 0 1 Y N N 7.629  35.999 27.901 6.509  -2.068 2.179  CAY  B08 7  
B08 CAT  CAT  C 0 1 Y N N 8.377  35.178 28.740 5.392  -1.505 1.562  CAT  B08 8  
B08 CAQ  CAQ  C 0 1 Y N N 6.295  35.687 27.655 7.742  -2.063 1.527  CAQ  B08 9  
B08 CAL  CAL  C 0 1 Y N N 5.730  34.556 28.232 7.858  -1.497 0.258  CAL  B08 10 
B08 CAR  CAR  C 0 1 Y N N 6.487  33.732 29.061 6.741  -0.934 -0.359 CAR  B08 11 
B08 CAZ  CAZ  C 0 1 Y N N 7.815  34.045 29.322 5.508  -0.938 0.293  CAZ  B08 12 
B08 CAX  CAX  C 0 1 Y N N 8.543  33.290 30.235 4.349  -0.356 -0.349 CAX  B08 13 
B08 CAS  CAS  C 0 1 Y N N 8.568  31.897 30.191 3.076  -0.856 -0.076 CAS  B08 14 
B08 CAP  CAP  C 0 1 Y N N 9.261  33.963 31.218 4.506  0.706  -1.240 CAP  B08 15 
B08 CAK  CAK  C 0 1 Y N N 9.996  33.248 32.156 3.389  1.267  -1.859 CAK  B08 16 
B08 CAM  CAM  C 0 1 Y N N 10.016 31.859 32.110 2.116  0.767  -1.587 CAM  B08 17 
B08 CAV  CAV  C 0 1 Y N N 9.306  31.176 31.128 1.974  -0.288 -0.699 CAV  B08 18 
B08 CAU  CAU  C 0 1 N N N 9.413  29.647 31.067 0.597  -0.828 -0.405 CAU  B08 19 
B08 CBA  CBA  C 0 1 N N N 8.375  28.904 31.919 -0.170 -0.181 0.777  CBA  B08 20 
B08 PBB  PBB  P 0 1 N N N 8.203  27.156 31.289 0.752  -0.217 2.352  PBB  B08 21 
B08 OAD  OAD  O 0 1 N N N 7.864  27.265 29.720 2.072  0.495  2.343  OAD  B08 22 
B08 OAE  OAE  O 0 1 N N N 9.669  26.491 31.380 0.819  -1.793 2.706  OAE  B08 23 
B08 OAA  OAA  O 0 1 N N N 7.186  26.407 32.061 -0.307 0.354  3.431  OAA  B08 24 
B08 PBC  PBC  P 0 1 N N N 8.841  28.813 33.726 -1.919 -0.778 0.685  PBC  B08 25 
B08 OAF  OAF  O 0 1 N N N 10.396 28.388 33.793 -2.635 -0.426 -0.585 OAF  B08 26 
B08 OAG  OAG  O 0 1 N N N 8.734  30.323 34.281 -1.776 -2.361 0.980  OAG  B08 27 
B08 OAB  OAB  O 0 1 N N N 8.012  27.837 34.468 -2.599 -0.207 2.035  OAB  B08 28 
B08 OAC  OAC  O 0 1 N N N 7.098  29.528 31.764 -0.348 1.213  0.522  OAC  B08 29 
B08 HAN  HAN  H 0 1 N N N 10.216 36.548 27.807 5.909  -4.632 2.752  HAN  B08 30 
B08 HAI  HAI  H 0 1 N N N 11.246 38.521 26.748 5.706  -5.628 5.000  HAI  B08 31 
B08 HAH  HAH  H 0 1 N N N 9.835  40.184 25.585 6.068  -4.235 7.021  HAH  B08 32 
B08 HAJ  HAJ  H 0 1 N N N 7.385  39.855 25.484 6.636  -1.832 6.784  HAJ  B08 33 
B08 HAO  HAO  H 0 1 N N N 6.356  37.883 26.552 6.843  -0.819 4.544  HAO  B08 34 
B08 HAT  HAT  H 0 1 N N N 9.409  35.424 28.943 4.429  -1.508 2.071  HAT  B08 35 
B08 HAQ  HAQ  H 0 1 N N N 5.700  36.323 27.017 8.622  -2.498 1.995  HAQ  B08 36 
B08 HAL  HAL  H 0 1 N N N 4.696  34.314 28.036 8.818  -1.493 -0.250 HAL  B08 37 
B08 HAR  HAR  H 0 1 N N N 6.042  32.851 29.500 6.848  -0.497 -1.349 HAR  B08 38 
B08 HAS  HAS  H 0 1 N N N 8.013  31.374 29.427 2.946  -1.683 0.618  HAS  B08 39 
B08 HAP  HAP  H 0 1 N N N 9.247  35.042 31.252 5.492  1.106  -1.462 HAP  B08 40 
B08 HAK  HAK  H 0 1 N N N 10.551 33.771 32.920 3.511  2.093  -2.554 HAK  B08 41 
B08 HAM  HAM  H 0 1 N N N 10.587 31.306 32.842 1.251  1.210  -2.074 HAM  B08 42 
B08 HAU1 1HAU H 0 0 N N N 9.272  29.340 30.020 0.674  -1.907 -0.219 HAU1 B08 43 
B08 HAU2 2HAU H 0 0 N N N 10.402 29.382 31.470 0.004  -0.731 -1.324 HAU2 B08 44 
B08 HOAE HOAE H 0 0 N N N 10.013 26.360 30.504 1.306  -2.078 3.509  HOAE B08 45 
B08 HOAA HOAA H 0 0 N N N 7.510  26.247 32.940 -0.025 0.457  4.364  HOAA B08 46 
B08 HOAG HOAG H 0 0 N N N 8.713  30.311 35.231 -2.578 -2.924 0.948  HOAG B08 47 
B08 HOAB HOAB H 0 0 N N N 7.834  27.086 33.914 -3.552 -0.375 2.194  HOAB B08 48 
B08 HOAC HOAC H 0 0 N N N 6.707  29.666 32.619 0.515  1.650  0.621  HOAC B08 49 
# 
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 
B08 CAN CAI  DOUB Y N 1  
B08 CAN CAW  SING Y N 2  
B08 CAN HAN  SING N N 3  
B08 CAI CAH  SING Y N 4  
B08 CAI HAI  SING N N 5  
B08 CAH CAJ  DOUB Y N 6  
B08 CAH HAH  SING N N 7  
B08 CAJ CAO  SING Y N 8  
B08 CAJ HAJ  SING N N 9  
B08 CAO CAW  DOUB Y N 10 
B08 CAO HAO  SING N N 11 
B08 CAW CAY  SING N N 12 
B08 CAY CAQ  DOUB Y N 13 
B08 CAY CAT  SING Y N 14 
B08 CAT CAZ  DOUB Y N 15 
B08 CAT HAT  SING N N 16 
B08 CAQ CAL  SING Y N 17 
B08 CAQ HAQ  SING N N 18 
B08 CAL CAR  DOUB Y N 19 
B08 CAL HAL  SING N N 20 
B08 CAR CAZ  SING Y N 21 
B08 CAR HAR  SING N N 22 
B08 CAZ CAX  SING N N 23 
B08 CAX CAS  DOUB Y N 24 
B08 CAX CAP  SING Y N 25 
B08 CAS CAV  SING Y N 26 
B08 CAS HAS  SING N N 27 
B08 CAP CAK  DOUB Y N 28 
B08 CAP HAP  SING N N 29 
B08 CAK CAM  SING Y N 30 
B08 CAK HAK  SING N N 31 
B08 CAM CAV  DOUB Y N 32 
B08 CAM HAM  SING N N 33 
B08 CAV CAU  SING N N 34 
B08 CAU CBA  SING N N 35 
B08 CAU HAU1 SING N N 36 
B08 CAU HAU2 SING N N 37 
B08 CBA PBB  SING N N 38 
B08 CBA OAC  SING N N 39 
B08 CBA PBC  SING N N 40 
B08 PBB OAD  DOUB N N 41 
B08 PBB OAE  SING N N 42 
B08 PBB OAA  SING N N 43 
B08 OAE HOAE SING N N 44 
B08 OAA HOAA SING N N 45 
B08 PBC OAF  DOUB N N 46 
B08 PBC OAG  SING N N 47 
B08 PBC OAB  SING N N 48 
B08 OAG HOAG SING N N 49 
B08 OAB HOAB SING N N 50 
B08 OAC HOAC SING N N 51 
# 
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 
B08 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2ccccc2)c3                                                                                                                
B08 InChI            InChI                1.02b InChI=1/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H 
B08 InChIKey         InChI                1.02b YXQQNSYZOQHKHD-DQJGQVQXCX                                                                                                                                            
B08 SMILES_CANONICAL CACTVS               3.341 OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O                                                                                                            
B08 SMILES           CACTVS               3.341 OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O                                                                                                            
B08 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                              
B08 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=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 
B08 "SYSTEMATIC NAME" ACDLabs              10.04 
;[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
;
B08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphono-ethyl]phosphonic acid"     
# 
