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 2011-06-04 _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 Y N 5 B69 CAV CAH SING Y N 6 B69 CAI CAM SING Y N 7 B69 CAM CAX DOUB Y N 8 B69 CAH CAL DOUB Y N 9 B69 CAL CAX SING Y N 10 B69 CAX CAY SING Y N 11 B69 CAY CAO DOUB Y N 12 B69 CAY CAN SING Y 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 Y N 17 B69 CAW CAT SING N N 18 B69 CAT CAR SING N N 19 B69 CAR CAU SING N N 20 B69 CAU CAZ SING N N 21 B69 CAZ SBB SING N N 22 B69 SBB OAG DOUB N N 23 B69 SBB OAF DOUB N N 24 B69 SBB OAE SING N N 25 B69 PBA OAB DOUB N N 26 B69 PBA OAC SING N N 27 B69 PBA OAD SING N N 28 B69 CAZ PBA SING N N 29 B69 CAA HAA SING N N 30 B69 CAA HAAA SING N N 31 B69 CAA HAAB SING N N 32 B69 CAP HAP SING N 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 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]" B69 InChI InChI 1.03 "InChI=1S/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" B69 InChIKey InChI 1.03 MZUUWLQAPQOTAR-BOPOOPDGSA-K # 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 B69 "SYSTEMATIC NAME" ACDLabs 10.04 ;tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B69 "Create component" 2007-11-15 PDBJ B69 "Modify aromatic_flag" 2011-06-04 RCSB B69 "Modify descriptor" 2011-06-04 RCSB #