data_B76
# 
_chem_comp.id                                    B76 
_chem_comp.name                                  
;[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-31 
_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                        450.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B76 
_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 
B76 CAN  CAN  C 0 1 Y N N 45.041 27.809 57.666 -4.209 -1.458 6.714  CAN  B76 1  
B76 CAI  CAI  C 0 1 Y N N 44.825 28.730 56.647 -5.491 -0.986 6.997  CAI  B76 2  
B76 CAH  CAH  C 0 1 Y N N 43.576 28.805 56.045 -5.787 0.368  6.840  CAH  B76 3  
B76 CAJ  CAJ  C 0 1 Y N N 42.546 27.968 56.460 -4.801 1.250  6.399  CAJ  B76 4  
B76 CAO  CAO  C 0 1 Y N N 42.765 27.047 57.478 -3.519 0.779  6.116  CAO  B76 5  
B76 CAX  CAX  C 0 1 Y N N 44.015 26.967 58.078 -3.223 -0.575 6.274  CAX  B76 6  
B76 CAZ  CAZ  C 0 1 Y N N 44.228 26.057 59.108 -1.893 -1.064 5.980  CAZ  B76 7  
B76 CAT  CAT  C 0 1 Y N N 43.399 24.950 59.242 -1.580 -1.506 4.695  CAT  B76 8  
B76 CAQ  CAQ  C 0 1 Y N N 45.241 26.276 60.032 -0.925 -1.095 6.984  CAQ  B76 9  
B76 CAL  CAL  C 0 1 Y N N 45.415 25.396 61.096 0.357  -1.567 6.702  CAL  B76 10 
B76 CAR  CAR  C 0 1 Y N N 44.578 24.294 61.235 0.670  -2.009 5.416  CAR  B76 11 
B76 CBA  CBA  C 0 1 Y N N 43.572 24.070 60.305 -0.298 -1.978 4.413  CBA  B76 12 
B76 CAY  CAY  C 0 1 Y N N 42.732 22.970 60.439 0.027  -2.438 3.080  CAY  B76 13 
B76 CAS  CAS  C 0 1 Y N N 42.588 22.358 61.677 -0.616 -1.883 1.974  CAS  B76 14 
B76 CAP  CAP  C 0 1 Y N N 41.954 22.553 59.366 0.984  -3.436 2.901  CAP  B76 15 
B76 CAK  CAK  C 0 1 Y N N 41.027 21.529 59.529 1.298  -3.880 1.617  CAK  B76 16 
B76 CAM  CAM  C 0 1 Y N N 40.875 20.924 60.771 0.655  -3.324 0.511  CAM  B76 17 
B76 CAW  CAW  C 0 1 Y N N 41.651 21.343 61.846 -0.297 -2.330 0.698  CAW  B76 18 
B76 OAV  OAV  O 0 1 N N N 41.421 20.850 63.092 -0.931 -1.786 -0.390 OAV  B76 19 
B76 CAU  CAU  C 0 1 N N N 40.963 19.491 63.068 -2.256 -1.317 -0.193 CAU  B76 20 
B76 CBB  CBB  C 0 1 N N N 40.381 19.120 64.423 -3.064 -1.400 -1.496 CBB  B76 21 
B76 PBC  PBC  P 0 1 N N N 40.089 17.279 64.482 -2.463 -0.168 -2.699 PBC  B76 22 
B76 OAD  OAD  O 0 1 N N N 38.836 17.035 65.464 -3.293 -0.509 -4.044 OAD  B76 23 
B76 OAE  OAE  O 0 1 N N N 39.588 16.862 63.010 -2.556 1.258  -2.241 OAE  B76 24 
B76 OAA  OAA  O 0 1 N N N 41.302 16.535 64.891 -0.971 -0.680 -3.048 OAA  B76 25 
B76 PBD  PBD  P 0 1 N N N 41.528 19.653 65.798 -3.399 -3.141 -1.923 PBD  B76 26 
B76 OAF  OAF  O 0 1 N N N 41.806 18.358 66.713 -1.933 -3.737 -2.251 OAF  B76 27 
B76 OAG  OAG  O 0 1 N N N 42.951 20.027 65.141 -4.181 -3.903 -0.895 OAG  B76 28 
B76 OAB  OAB  O 0 1 N N N 40.984 20.786 66.580 -4.093 -3.051 -3.380 OAB  B76 29 
B76 OAC  OAC  O 0 1 N N N 39.128 19.792 64.582 -4.370 -0.905 -1.179 OAC  B76 30 
B76 HAN  HAN  H 0 1 N N N 46.010 27.748 58.139 -3.994 -2.516 6.843  HAN  B76 31 
B76 HAI  HAI  H 0 1 N N N 45.623 29.383 56.326 -6.259 -1.673 7.340  HAI  B76 32 
B76 HAH  HAH  H 0 1 N N N 43.404 29.517 55.251 -6.785 0.735  7.060  HAH  B76 33 
B76 HAJ  HAJ  H 0 1 N N N 41.575 28.033 55.991 -5.031 2.304  6.276  HAJ  B76 34 
B76 HAO  HAO  H 0 1 N N N 41.966 26.396 57.801 -2.760 1.479  5.774  HAO  B76 35 
B76 HAT  HAT  H 0 1 N N N 42.617 24.772 58.518 -2.336 -1.482 3.912  HAT  B76 36 
B76 HAQ  HAQ  H 0 1 N N N 45.894 27.129 59.925 -1.154 -0.754 7.991  HAQ  B76 37 
B76 HAL  HAL  H 0 1 N N N 46.202 25.569 61.815 1.111  -1.591 7.483  HAL  B76 38 
B76 HAR  HAR  H 0 1 N N N 44.710 23.615 62.064 1.674  -2.375 5.212  HAR  B76 39 
B76 HAS  HAS  H 0 1 N N N 43.203 22.670 62.508 -1.365 -1.104 2.104  HAS  B76 40 
B76 HAP  HAP  H 0 1 N N N 42.069 23.026 58.402 1.494  -3.879 3.754  HAP  B76 41 
B76 HAK  HAK  H 0 1 N N N 40.426 21.205 58.692 2.044  -4.657 1.477  HAK  B76 42 
B76 HAM  HAM  H 0 1 N N N 40.155 20.129 60.901 0.904  -3.674 -0.487 HAM  B76 43 
B76 HAU1 1HAU H 0 0 N N N 40.188 19.381 62.295 -2.718 -1.924 0.592  HAU1 B76 44 
B76 HAU2 2HAU H 0 0 N N N 41.810 18.826 62.842 -2.212 -0.290 0.185  HAU2 B76 45 
B76 HOAD HOAD H 0 0 N N N 39.142 16.987 66.362 -3.163 0.052  -4.838 HOAD B76 46 
B76 HOAA HOAA H 0 0 N N N 41.848 16.376 64.130 -0.418 -0.151 -3.661 HOAA B76 47 
B76 HOAF HOAF H 0 0 N N N 41.861 17.586 66.162 -1.847 -4.687 -2.479 HOAF B76 48 
B76 HOAB HOAB H 0 0 N N N 40.867 20.520 67.485 -4.399 -3.876 -3.813 HOAB B76 49 
B76 HOAC HOAC H 0 0 N N N 38.963 19.941 65.506 -4.901 -0.950 -1.993 HOAC B76 50 
# 
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 
B76 CAN CAI  DOUB Y N 1  
B76 CAN CAX  SING Y N 2  
B76 CAN HAN  SING N N 3  
B76 CAI CAH  SING Y N 4  
B76 CAI HAI  SING N N 5  
B76 CAH CAJ  DOUB Y N 6  
B76 CAH HAH  SING N N 7  
B76 CAJ CAO  SING Y N 8  
B76 CAJ HAJ  SING N N 9  
B76 CAO CAX  DOUB Y N 10 
B76 CAO HAO  SING N N 11 
B76 CAX CAZ  SING N N 12 
B76 CAZ CAT  DOUB Y N 13 
B76 CAZ CAQ  SING Y N 14 
B76 CAT CBA  SING Y N 15 
B76 CAT HAT  SING N N 16 
B76 CAQ CAL  DOUB Y N 17 
B76 CAQ HAQ  SING N N 18 
B76 CAL CAR  SING Y N 19 
B76 CAL HAL  SING N N 20 
B76 CAR CBA  DOUB Y N 21 
B76 CAR HAR  SING N N 22 
B76 CBA CAY  SING N N 23 
B76 CAY CAP  SING Y N 24 
B76 CAY CAS  DOUB Y N 25 
B76 CAS CAW  SING Y N 26 
B76 CAS HAS  SING N N 27 
B76 CAP CAK  DOUB Y N 28 
B76 CAP HAP  SING N N 29 
B76 CAK CAM  SING Y N 30 
B76 CAK HAK  SING N N 31 
B76 CAM CAW  DOUB Y N 32 
B76 CAM HAM  SING N N 33 
B76 CAW OAV  SING N N 34 
B76 OAV CAU  SING N N 35 
B76 CAU CBB  SING N N 36 
B76 CAU HAU1 SING N N 37 
B76 CAU HAU2 SING N N 38 
B76 CBB PBC  SING N N 39 
B76 CBB OAC  SING N N 40 
B76 CBB PBD  SING N N 41 
B76 PBC OAE  DOUB N N 42 
B76 PBC OAA  SING N N 43 
B76 PBC OAD  SING N N 44 
B76 OAD HOAD SING N N 45 
B76 OAA HOAA SING N N 46 
B76 PBD OAG  DOUB N N 47 
B76 PBD OAB  SING N N 48 
B76 PBD OAF  SING N N 49 
B76 OAF HOAF SING N N 50 
B76 OAB HOAB SING N N 51 
B76 OAC HOAC SING N N 52 
# 
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 
B76 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O                                                                                                                  
B76 InChI            InChI                1.02b InChI=1/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H 
B76 InChIKey         InChI                1.02b NWIARQRYIRVYCM-DQJGQVQXCM                                                                                                                                               
B76 SMILES_CANONICAL CACTVS               3.341 OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O                                                                                                              
B76 SMILES           CACTVS               3.341 OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O                                                                                                              
B76 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                                
B76 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(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 
B76 "SYSTEMATIC NAME" ACDLabs              10.04 
;[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)
;
B76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphono-ethyl]phosphonic acid"       
# 
