data_B75
# 
_chem_comp.id                                    B75 
_chem_comp.name                                  
;1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 N O9 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;(1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-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                        563.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B75 
_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 
B75 CAX  CAX  C 0 1 Y N N 45.052 29.631 57.839 6.586  -5.265 0.599  CAX  B75 1  
B75 CBG  CBG  C 0 1 Y N N 45.651 30.241 56.742 5.312  -5.846 0.496  CBG  B75 2  
B75 CAT  CAT  C 0 1 Y N N 46.110 31.549 56.836 4.480  -5.993 1.619  CAT  B75 3  
B75 CAM  CAM  C 0 1 Y N N 46.767 32.135 55.760 3.217  -6.573 1.498  CAM  B75 4  
B75 CAL  CAL  C 0 1 Y N N 46.964 31.416 54.586 2.768  -7.013 0.256  CAL  B75 5  
B75 CAS  CAS  C 0 1 Y N N 46.502 30.109 54.492 3.581  -6.875 -0.869 CAS  B75 6  
B75 CBF  CBF  C 0 1 Y N N 45.845 29.523 55.568 4.855  -6.294 -0.766 CBF  B75 7  
B75 CAU  CAU  C 0 1 Y N N 45.426 28.200 55.487 5.686  -6.147 -1.889 CAU  B75 8  
B75 CAR  CAR  C 0 1 Y N N 44.831 27.588 56.585 6.949  -5.567 -1.768 CAR  B75 9  
B75 CBE  CBE  C 0 1 Y N N 44.655 28.301 57.766 7.377  -5.137 -0.529 CBE  B75 10 
B75 SBK  SBK  S 0 1 N N N 44.137 27.471 59.218 8.979  -4.401 -0.378 SBK  B75 11 
B75 OAC  OAC  O 0 1 N N N 45.118 27.742 60.320 9.776  -4.899 -1.484 OAC  B75 12 
B75 OAD  OAD  O 0 1 N N N 42.787 27.994 59.609 9.433  -4.601 0.984  OAD  B75 13 
B75 NAZ  NAZ  N 0 1 N N N 44.021 25.864 58.967 8.630  -2.735 -0.645 NAZ  B75 14 
B75 CBB  CBB  C 0 1 Y N N 43.756 25.044 59.982 7.615  -2.110 0.142  CBB  B75 15 
B75 CAW  CAW  C 0 1 Y N N 43.394 23.727 59.732 6.498  -1.548 -0.477 CAW  B75 16 
B75 CAO  CAO  C 0 1 Y N N 43.629 25.561 61.267 7.741  -2.063 1.531  CAO  B75 17 
B75 CAK  CAK  C 0 1 Y N N 43.141 24.766 62.298 6.750  -1.453 2.300  CAK  B75 18 
B75 CAQ  CAQ  C 0 1 Y N N 42.767 23.452 62.041 5.634  -0.890 1.681  CAQ  B75 19 
B75 CBD  CBD  C 0 1 Y N N 42.881 22.934 60.755 5.508  -0.938 0.293  CBD  B75 20 
B75 CBC  CBC  C 0 1 Y N N 42.339 21.689 60.460 4.349  -0.356 -0.349 CBC  B75 21 
B75 CAV  CAV  C 0 1 Y N N 41.595 20.991 61.410 3.875  -0.887 -1.548 CAV  B75 22 
B75 CAP  CAP  C 0 1 Y N N 42.460 21.183 59.171 3.706  0.737  0.232  CAP  B75 23 
B75 CAJ  CAJ  C 0 1 Y N N 41.841 19.986 58.830 2.590  1.299  -0.386 CAJ  B75 24 
B75 CAN  CAN  C 0 1 Y N N 41.098 19.296 59.781 2.115  0.768  -1.585 CAN  B75 25 
B75 CBA  CBA  C 0 1 Y N N 40.968 19.797 61.072 2.764  -0.318 -2.152 CBA  B75 26 
B75 CAY  CAY  C 0 1 N N N 40.048 19.051 62.044 2.250  -0.892 -3.449 CAY  B75 27 
B75 CBH  CBH  C 0 1 N N N 40.276 19.338 63.532 1.188  -2.017 -3.344 CBH  B75 28 
B75 PBI  PBI  P 0 1 N N N 38.990 18.408 64.513 1.724  -3.432 -2.323 PBI  B75 29 
B75 OAF  OAF  O 0 1 N N N 39.153 16.851 64.130 2.053  -3.110 -0.896 OAF  B75 30 
B75 OAG  OAG  O 0 1 N N N 39.424 18.559 66.056 2.933  -4.074 -3.183 OAG  B75 31 
B75 OAA  OAA  O 0 1 N N N 37.621 18.914 64.269 0.535  -4.511 -2.507 OAA  B75 32 
B75 PBJ  PBJ  P 0 1 N N N 41.980 18.780 64.046 0.498  -2.276 -5.041 PBJ  B75 33 
B75 OAH  OAH  O 0 1 N N N 42.463 17.738 62.917 -0.159 -1.069 -5.641 OAH  B75 34 
B75 OAI  OAI  O 0 1 N N N 42.914 20.088 63.931 1.766  -2.851 -5.862 OAI  B75 35 
B75 OAB  OAB  O 0 1 N N N 42.005 18.188 65.402 -0.460 -3.568 -4.881 OAB  B75 36 
B75 OAE  OAE  O 0 1 N N N 40.130 20.735 63.799 0.038  -1.522 -2.658 OAE  B75 37 
B75 HAX  HAX  H 0 1 N N N 44.895 30.191 58.749 6.948  -4.917 1.565  HAX  B75 38 
B75 HAT  HAT  H 0 1 N N N 45.956 32.111 57.745 4.811  -5.656 2.599  HAT  B75 39 
B75 HAM  HAM  H 0 1 N N N 47.125 33.151 55.836 2.584  -6.680 2.374  HAM  B75 40 
B75 HAL  HAL  H 0 1 N N N 47.474 31.872 53.750 1.785  -7.465 0.163  HAL  B75 41 
B75 HAS  HAS  H 0 1 N N N 46.653 29.548 53.582 3.210  -7.228 -1.829 HAS  B75 42 
B75 HAU  HAU  H 0 1 N N N 45.563 27.646 54.570 5.356  -6.483 -2.869 HAU  B75 43 
B75 HAR  HAR  H 0 1 N N N 44.506 26.560 56.521 7.574  -5.464 -2.652 HAR  B75 44 
B75 HNAZ HNAZ H 0 0 N N N 43.277 25.740 58.311 8.679  -2.423 -1.628 HNAZ B75 45 
B75 HAW  HAW  H 0 1 N N N 43.511 23.316 58.740 6.405  -1.589 -1.560 HAW  B75 46 
B75 HAO  HAO  H 0 1 N N N 43.911 26.585 61.465 8.607  -2.497 2.023  HAO  B75 47 
B75 HAK  HAK  H 0 1 N N N 43.053 25.168 63.296 6.848  -1.416 3.381  HAK  B75 48 
B75 HAQ  HAQ  H 0 1 N N N 42.388 22.833 62.840 4.870  -0.418 2.295  HAQ  B75 49 
B75 HAV  HAV  H 0 1 N N N 41.505 21.380 62.414 4.371  -1.740 -2.007 HAV  B75 50 
B75 HAP  HAP  H 0 1 N N N 43.036 21.721 58.433 4.064  1.162  1.167  HAP  B75 51 
B75 HAJ  HAJ  H 0 1 N N N 41.937 19.593 57.829 2.090  2.151  0.066  HAJ  B75 52 
B75 HAN  HAN  H 0 1 N N N 40.619 18.365 59.516 1.245  1.213  -2.061 HAN  B75 53 
B75 HAY1 1HAY H 0 0 N N N 39.014 19.342 61.807 3.101  -1.272 -4.028 HAY1 B75 54 
B75 HAY2 2HAY H 0 0 N N N 40.265 17.982 61.906 1.844  -0.059 -4.038 HAY2 B75 55 
B75 HOAG HOAG H 0 0 N N N 40.372 18.589 66.117 3.418  -4.844 -2.818 HOAG B75 56 
B75 HOAA HOAA H 0 0 N N N 37.170 19.022 65.098 0.585  -5.361 -2.020 HOAA B75 57 
B75 HOAI HOAI H 0 0 N N N 43.098 20.424 64.800 1.667  -3.036 -6.821 HOAI B75 58 
B75 HOAB HOAB H 0 0 N N N 42.010 17.240 65.334 -0.967 -3.882 -5.659 HOAB B75 59 
B75 HOAE HOAE H 0 0 N N N 40.098 20.877 64.738 0.267  -1.419 -1.719 HOAE B75 60 
# 
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 
B75 CAX CBG  DOUB Y N 1  
B75 CAX CBE  SING Y N 2  
B75 CAX HAX  SING N N 3  
B75 CBG CBF  SING Y N 4  
B75 CBG CAT  SING Y N 5  
B75 CAT CAM  DOUB Y N 6  
B75 CAT HAT  SING N N 7  
B75 CAM CAL  SING Y N 8  
B75 CAM HAM  SING N N 9  
B75 CAL CAS  DOUB Y N 10 
B75 CAL HAL  SING N N 11 
B75 CAS CBF  SING Y N 12 
B75 CAS HAS  SING N N 13 
B75 CBF CAU  DOUB Y N 14 
B75 CAU CAR  SING Y N 15 
B75 CAU HAU  SING N N 16 
B75 CAR CBE  DOUB Y N 17 
B75 CAR HAR  SING N N 18 
B75 CBE SBK  SING N N 19 
B75 SBK NAZ  SING N N 20 
B75 SBK OAD  DOUB N N 21 
B75 SBK OAC  DOUB N N 22 
B75 NAZ CBB  SING N N 23 
B75 NAZ HNAZ SING N N 24 
B75 CBB CAW  DOUB Y N 25 
B75 CBB CAO  SING Y N 26 
B75 CAW CBD  SING Y N 27 
B75 CAW HAW  SING N N 28 
B75 CAO CAK  DOUB Y N 29 
B75 CAO HAO  SING N N 30 
B75 CAK CAQ  SING Y N 31 
B75 CAK HAK  SING N N 32 
B75 CAQ CBD  DOUB Y N 33 
B75 CAQ HAQ  SING N N 34 
B75 CBD CBC  SING N N 35 
B75 CBC CAP  SING Y N 36 
B75 CBC CAV  DOUB Y N 37 
B75 CAV CBA  SING Y N 38 
B75 CAV HAV  SING N N 39 
B75 CAP CAJ  DOUB Y N 40 
B75 CAP HAP  SING N N 41 
B75 CAJ CAN  SING Y N 42 
B75 CAJ HAJ  SING N N 43 
B75 CAN CBA  DOUB Y N 44 
B75 CAN HAN  SING N N 45 
B75 CBA CAY  SING N N 46 
B75 CAY CBH  SING N N 47 
B75 CAY HAY1 SING N N 48 
B75 CAY HAY2 SING N N 49 
B75 CBH OAE  SING N N 50 
B75 CBH PBJ  SING N N 51 
B75 CBH PBI  SING N N 52 
B75 PBI OAF  DOUB N N 53 
B75 PBI OAA  SING N N 54 
B75 PBI OAG  SING N N 55 
B75 OAG HOAG SING N N 56 
B75 OAA HOAA SING N N 57 
B75 PBJ OAH  DOUB N N 58 
B75 PBJ OAI  SING N N 59 
B75 PBJ OAB  SING N N 60 
B75 OAI HOAI SING N N 61 
B75 OAB HOAB SING N N 62 
B75 OAE HOAE SING N N 63 
# 
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 
B75 SMILES           ACDLabs              10.04 O=S(=O)(Nc1cc(ccc1)c2cccc(c2)CC(O)(P(=O)(O)O)P(=O)(O)O)c4cc3ccccc3cc4                                                                                                                                
B75 InChI            InChI                1.02b InChI=1/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)/f/h27-28,30-31H 
B75 InChIKey         InChI                1.02b MZVWVRVNMXTDAK-CNHFXPTJCN                                                                                                                                                                            
B75 SMILES_CANONICAL CACTVS               3.341 OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O                                                                                                                          
B75 SMILES           CACTVS               3.341 OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O                                                                                                                          
B75 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                                              
B75 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)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 
B75 "SYSTEMATIC NAME" ACDLabs              10.04 
;(1-hydroxy-2-{3'-[(naphthalen-2-ylsulfonyl)amino]biphenyl-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
;
B75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-2-[3-[3-(naphthalen-2-ylsulfonylamino)phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid"   
# 
