data_B69
# 
_chem_comp.id                                    B69 
_chem_comp.name                                  
;tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C20 H24 K3 O6 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-15 
_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                        540.735 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B69 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZCR 
_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 
B69 CAA  CAA  C 0 1 N N N 9.603  61.678 37.662 11.615 3.121  0.709  CAA  B69 1  
B69 CAP  CAP  C 0 1 N N N 10.000 60.337 38.280 11.429 1.611  0.549  CAP  B69 2  
B69 CAQ  CAQ  C 0 1 N N N 11.443 59.953 37.937 9.937  1.287  0.457  CAQ  B69 3  
B69 CAS  CAS  C 0 1 N N N 11.728 58.585 38.561 9.752  -0.223 0.297  CAS  B69 4  
B69 CAV  CAV  C 0 1 Y N N 13.059 57.934 38.175 8.281  -0.542 0.206  CAV  B69 5  
B69 CAI  CAI  C 0 1 Y N N 13.196 57.288 36.950 7.657  -0.567 -1.028 CAI  B69 6  
B69 CAM  CAM  C 0 1 Y N N 14.290 56.465 36.706 6.311  -0.859 -1.117 CAM  B69 7  
B69 CAH  CAH  C 0 1 Y N N 14.040 57.773 39.145 7.563  -0.814 1.356  CAH  B69 8  
B69 CAL  CAL  C 0 1 Y N N 15.135 56.952 38.901 6.217  -1.107 1.279  CAL  B69 9  
B69 CAX  CAX  C 0 1 Y N N 15.264 56.292 37.684 5.581  -1.128 0.039  CAX  B69 10 
B69 CAY  CAY  C 0 1 Y N N 16.411 55.545 37.438 4.134  -1.443 -0.051 CAY  B69 11 
B69 CAO  CAO  C 0 1 Y N N 17.074 54.924 38.492 3.404  -1.712 1.105  CAO  B69 12 
B69 CAK  CAK  C 0 1 Y N N 18.295 54.294 38.267 2.058  -2.004 1.016  CAK  B69 13 
B69 CAN  CAN  C 0 1 Y N N 16.962 55.514 36.163 3.498  -1.464 -1.290 CAN  B69 14 
B69 CAJ  CAJ  C 0 1 Y N N 18.183 54.886 35.939 2.152  -1.757 -1.368 CAJ  B69 15 
B69 CAW  CAW  C 0 1 Y N N 18.854 54.279 36.995 1.433  -2.030 -0.218 CAW  B69 16 
B69 CAT  CAT  C 0 1 N N N 20.222 53.623 36.778 -0.037 -2.349 -0.309 CAT  B69 17 
B69 CAR  CAR  C 0 1 N N N 20.111 52.098 36.729 -0.847 -1.055 -0.210 CAR  B69 18 
B69 CAU  CAU  C 0 1 N N N 21.408 51.436 37.199 -2.339 -1.379 -0.302 CAU  B69 19 
B69 CAZ  CAZ  C 0 1 N N R 22.590 51.714 36.270 -3.149 -0.085 -0.203 CAZ  B69 20 
B69 PBA  PBA  P 0 1 N N N 22.619 50.511 34.879 -4.928 -0.483 -0.164 PBA  B69 21 
B69 OAC  OAC  O 0 1 N N N 23.908 50.850 33.974 -5.212 -1.556 1.003  OAC  B69 22 
B69 OAD  OAD  O 0 1 N N N 22.882 49.069 35.543 -5.772 0.858  0.123  OAD  B69 23 
B69 OAB  OAB  O 0 1 N N N 21.368 50.564 34.089 -5.335 -1.053 -1.468 OAB  B69 24 
B69 SBB  SBB  S 0 1 N N N 24.143 51.600 37.232 -2.796 0.961  -1.643 SBB  B69 25 
B69 OAG  OAG  O 0 1 N N N 25.246 51.926 36.383 -1.504 1.542  -1.531 OAG  B69 26 
B69 OAF  OAF  O 0 1 N N N 24.302 50.204 37.755 -3.208 0.318  -2.840 OAF  B69 27 
B69 OAE  OAE  O 0 1 N N N 24.080 52.561 38.384 -3.750 2.138  -1.500 OAE  B69 28 
B69 HAA  HAA  H 0 1 N N N 9.508  62.434 38.455 12.678 3.352  0.775  HAA  B69 29 
B69 HAAA HAAA H 0 0 N N N 10.375 61.994 36.945 11.184 3.633  -0.151 HAAA B69 30 
B69 HAAB HAAB H 0 0 N N N 8.640  61.571 37.141 11.114 3.454  1.618  HAAB B69 31 
B69 HAP  HAP  H 0 1 N N N 9.906  60.412 39.373 11.930 1.278  -0.360 HAP  B69 32 
B69 HAPA HAPA H 0 0 N N N 9.334  59.562 37.872 11.860 1.099  1.410  HAPA B69 33 
B69 HAQ  HAQ  H 0 1 N N N 11.569 59.902 36.845 9.436  1.620  1.366  HAQ  B69 34 
B69 HAQA HAQA H 0 0 N N N 12.142 60.705 38.330 9.507  1.799  -0.404 HAQA B69 35 
B69 HAS  HAS  H 0 1 N N N 11.732 58.717 39.653 10.252 -0.556 -0.612 HAS  B69 36 
B69 HASA HASA H 0 0 N N N 10.944 57.913 38.181 10.182 -0.735 1.157  HASA B69 37 
B69 HAI  HAI  H 0 1 N N N 12.448 57.427 36.184 8.224  -0.358 -1.923 HAI  B69 38 
B69 HAM  HAM  H 0 1 N N N 14.384 55.960 35.756 5.824  -0.878 -2.081 HAM  B69 39 
B69 HAH  HAH  H 0 1 N N N 13.952 58.287 40.091 8.057  -0.797 2.317  HAH  B69 40 
B69 HAL  HAL  H 0 1 N N N 15.891 56.826 39.662 5.656  -1.319 2.178  HAL  B69 41 
B69 HAO  HAO  H 0 1 N N N 16.643 54.931 39.482 3.891  -1.693 2.069  HAO  B69 42 
B69 HAK  HAK  H 0 1 N N N 18.811 53.814 39.086 1.491  -2.214 1.912  HAK  B69 43 
B69 HAN  HAN  H 0 1 N N N 16.439 55.980 35.341 4.058  -1.251 -2.189 HAN  B69 44 
B69 HAJ  HAJ  H 0 1 N N N 18.609 54.870 34.947 1.658  -1.774 -2.328 HAJ  B69 45 
B69 HAT  HAT  H 0 1 N N N 20.639 53.979 35.824 -0.244 -2.836 -1.261 HAT  B69 46 
B69 HATA HATA H 0 0 N N N 20.874 53.896 37.621 -0.315 -3.015 0.508  HATA B69 47 
B69 HAR  HAR  H 0 1 N N N 19.289 51.779 37.386 -0.639 -0.568 0.743  HAR  B69 48 
B69 HARA HARA H 0 0 N N N 19.919 51.794 35.689 -0.569 -0.389 -1.026 HARA B69 49 
B69 HAU  HAU  H 0 1 N N N 21.654 51.827 38.198 -2.547 -1.866 -1.255 HAU  B69 50 
B69 HAUA HAUA H 0 0 N N N 21.241 50.349 37.207 -2.618 -2.045 0.515  HAUA B69 51 
B69 HAZ  HAZ  H 0 1 N N N 22.488 52.724 35.846 -2.876 0.446  0.708  HAZ  B69 52 
B69 KOAC KOAC K 0 0 N N N 23.647 50.917 33.063 -7.478 -2.187 1.195  KOAC B69 53 
B69 KOAD KOAD K 0 0 N N N 22.934 48.410 34.860 -5.396 1.790  2.258  KOAD B69 54 
B69 KOAE KOAE K 0 0 N N N 24.067 52.076 39.201 -3.141 3.670  0.189  KOAE B69 55 
# 
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 
B69 CAA CAP  SING N N 1  
B69 CAP CAQ  SING N N 2  
B69 CAQ CAS  SING N N 3  
B69 CAS CAV  SING N N 4  
B69 CAV CAI  DOUB N N 5  
B69 CAV CAH  SING N N 6  
B69 CAI CAM  SING N N 7  
B69 CAM CAX  DOUB N N 8  
B69 CAH CAL  DOUB N N 9  
B69 CAL CAX  SING N N 10 
B69 CAX CAY  SING N N 11 
B69 CAY CAO  DOUB N N 12 
B69 CAY CAN  SING N N 13 
B69 CAO CAK  SING Y N 14 
B69 CAK CAW  DOUB Y N 15 
B69 CAN CAJ  DOUB Y N 16 
B69 CAJ CAW  SING N N 17 
B69 CAW CAT  SING Y N 18 
B69 CAT CAR  SING N N 19 
B69 CAR CAU  SING Y N 20 
B69 CAU CAZ  SING N N 21 
B69 CAZ SBB  SING Y N 22 
B69 SBB OAG  DOUB N N 23 
B69 SBB OAF  DOUB N N 24 
B69 SBB OAE  SING Y N 25 
B69 PBA OAB  DOUB Y N 26 
B69 PBA OAC  SING Y N 27 
B69 PBA OAD  SING N N 28 
B69 CAZ PBA  SING Y N 29 
B69 CAA HAA  SING N N 30 
B69 CAA HAAA SING Y N 31 
B69 CAA HAAB SING N N 32 
B69 CAP HAP  SING Y N 33 
B69 CAP HAPA SING N N 34 
B69 CAQ HAQ  SING N N 35 
B69 CAQ HAQA SING N N 36 
B69 CAS HAS  SING N N 37 
B69 CAS HASA SING N N 38 
B69 CAI HAI  SING N N 39 
B69 CAM HAM  SING N N 40 
B69 CAH HAH  SING N N 41 
B69 CAL HAL  SING N N 42 
B69 CAO HAO  SING N N 43 
B69 CAK HAK  SING N N 44 
B69 CAN HAN  SING N N 45 
B69 CAJ HAJ  SING N N 46 
B69 CAT HAT  SING N N 47 
B69 CAT HATA SING N N 48 
B69 CAR HAR  SING N N 49 
B69 CAR HARA SING N N 50 
B69 CAU HAU  SING N N 51 
B69 CAU HAUA SING N N 52 
B69 CAZ HAZ  SING N N 53 
B69 OAC KOAC SING N N 54 
B69 OAD KOAD SING N N 55 
B69 OAE KOAE SING N N 56 
# 
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 
B69 SMILES           ACDLabs              10.04 [K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccc(cc2)CCCC)S(=O)(=O)O[K] 
B69 InChI            InChI                1.02b 
;InChI=1/C20H27O6PS.3K/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t20-;;;/m1.../s1/fC20H24O6PS.3K/q-3;3m/rC20H24K3O6PS/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(31(25,26)29-23)30(24,27-21)28-22/h8-15,20H,2-7H2,1H3/t20-/m1/s1
;
B69 InChIKey         InChI                1.02b MZUUWLQAPQOTAR-SMUKVONIDV 
B69 SMILES_CANONICAL CACTVS               3.341 CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2 
B69 SMILES           CACTVS               3.341 CCCCc1ccc(cc1)c2ccc(CCC[CH]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2 
B69 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCc1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K] 
B69 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K] 
# 
_pdbx_chem_comp_identifier.comp_id           B69 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate
;
# 
