data_B70 # _chem_comp.id B70 _chem_comp.name "tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C16 H16 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 484.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B70 _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 2ZCS _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 B70 CAJ CAJ C 0 1 Y N N 57.921 19.169 54.400 -7.592 -0.913 -0.491 CAJ B70 1 B70 CAH CAH C 0 1 Y N N 58.190 20.508 54.662 -8.880 -1.214 -0.097 CAH B70 2 B70 CAG CAG C 0 1 Y N N 57.948 21.474 53.691 -9.486 -0.487 0.911 CAG B70 3 B70 CAI CAI C 0 1 Y N N 57.442 21.090 52.455 -8.806 0.546 1.531 CAI B70 4 B70 CAK CAK C 0 1 Y N N 57.174 19.750 52.193 -7.517 0.856 1.146 CAK B70 5 B70 CAT CAT C 0 1 Y N N 57.405 18.785 53.167 -6.902 0.126 0.130 CAT B70 6 B70 CAU CAU C 0 1 Y N N 57.068 17.459 52.922 -5.517 0.455 -0.288 CAU B70 7 B70 CAO CAO C 0 1 Y N N 56.210 17.151 51.872 -4.826 1.493 0.333 CAO B70 8 B70 CAM CAM C 0 1 Y N N 55.865 15.829 51.610 -3.538 1.794 -0.060 CAM B70 9 B70 CAN CAN C 0 1 Y N N 57.574 16.436 53.715 -4.900 -0.278 -1.300 CAN B70 10 B70 CAL CAL C 0 1 Y N N 57.230 15.114 53.451 -3.611 0.032 -1.685 CAL B70 11 B70 CAS CAS C 0 1 Y N N 56.377 14.805 52.396 -2.932 1.067 -1.069 CAS B70 12 B70 CAQ CAQ C 0 1 N N N 56.030 13.350 52.071 -1.526 1.401 -1.495 CAQ B70 13 B70 CAP CAP C 0 1 N N N 57.291 12.521 51.807 -0.534 0.587 -0.661 CAP B70 14 B70 CAR CAR C 0 1 N N N 56.953 11.084 51.400 0.894 0.926 -1.093 CAR B70 15 B70 CAV CAV C 0 1 N N R 56.198 10.324 52.494 1.886 0.112 -0.260 CAV B70 16 B70 PAW PAW P 0 1 N N N 57.218 10.169 54.014 3.587 0.623 -0.669 PAW B70 17 B70 OAB OAB O 0 1 N N N 57.028 8.674 54.582 3.809 2.155 -0.225 OAB B70 18 B70 OAC OAC O 0 1 N N N 58.746 10.262 53.516 4.634 -0.319 0.112 OAC B70 19 B70 OAA OAA O 0 1 N N N 56.865 11.197 55.019 3.803 0.496 -2.128 OAA B70 20 B70 SAX SAX S 0 1 N N N 55.657 8.669 51.924 1.680 -1.652 -0.627 SAX B70 21 B70 OAF OAF O 0 1 N N N 54.628 8.825 50.941 1.982 -1.916 -1.990 OAF B70 22 B70 OAE OAE O 0 1 N N N 55.113 7.869 53.072 2.800 -2.334 0.145 OAE B70 23 B70 OAD OAD O 0 1 N N N 56.819 7.934 51.324 0.490 -2.150 -0.031 OAD B70 24 B70 HAJ HAJ H 0 1 N N N 58.114 18.424 55.158 -7.119 -1.484 -1.276 HAJ B70 25 B70 HAH HAH H 0 1 N N N 58.588 20.799 55.623 -9.417 -2.019 -0.578 HAH B70 26 B70 HAG HAG H 0 1 N N N 58.152 22.515 53.896 -10.495 -0.726 1.216 HAG B70 27 B70 HAI HAI H 0 1 N N N 57.256 21.834 51.695 -9.283 1.110 2.318 HAI B70 28 B70 HAK HAK H 0 1 N N N 56.785 19.458 51.229 -6.987 1.662 1.630 HAK B70 29 B70 HAO HAO H 0 1 N N N 55.809 17.943 51.256 -5.298 2.062 1.120 HAO B70 30 B70 HAM HAM H 0 1 N N N 55.197 15.598 50.793 -3.002 2.599 0.421 HAM B70 31 B70 HAN HAN H 0 1 N N N 58.235 16.667 54.537 -5.429 -1.087 -1.782 HAN B70 32 B70 HAL HAL H 0 1 N N N 57.628 14.323 54.069 -3.132 -0.536 -2.470 HAL B70 33 B70 HAQ HAQ H 0 1 N N N 55.491 12.914 52.925 -1.398 1.159 -2.550 HAQ B70 34 B70 HAQA HAQA H 0 0 N N N 55.408 13.335 51.164 -1.342 2.465 -1.341 HAQA B70 35 B70 HAP HAP H 0 1 N N N 57.859 12.994 50.992 -0.661 0.829 0.394 HAP B70 36 B70 HAPA HAPA H 0 0 N N N 57.878 12.485 52.736 -0.717 -0.476 -0.815 HAPA B70 37 B70 HAR HAR H 0 1 N N N 56.321 11.117 50.500 1.022 0.684 -2.148 HAR B70 38 B70 HARA HARA H 0 0 N N N 57.901 10.556 51.218 1.077 1.990 -0.939 HARA B70 39 B70 HAV HAV H 0 1 N N N 55.298 10.911 52.731 1.699 0.287 0.800 HAV B70 40 B70 KOAB KOAB K 0 0 N N N 56.991 8.062 53.857 3.504 2.539 2.083 KOAB B70 41 B70 KOAC KOAC K 0 0 N N N 58.770 10.280 52.566 6.896 0.207 -0.307 KOAC B70 42 B70 KOAE KOAE K 0 0 N N N 54.998 6.965 52.802 2.437 -2.438 2.474 KOAE B70 43 # 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 B70 CAJ CAH DOUB Y N 1 B70 CAJ CAT SING Y N 2 B70 CAH CAG SING Y N 3 B70 CAG CAI DOUB Y N 4 B70 CAI CAK SING Y N 5 B70 CAK CAT DOUB Y N 6 B70 CAT CAU SING Y N 7 B70 CAU CAO DOUB Y N 8 B70 CAU CAN SING Y N 9 B70 CAO CAM SING Y N 10 B70 CAM CAS DOUB Y N 11 B70 CAN CAL DOUB Y N 12 B70 CAL CAS SING Y N 13 B70 CAS CAQ SING N N 14 B70 CAQ CAP SING N N 15 B70 CAP CAR SING N N 16 B70 CAR CAV SING N N 17 B70 CAV SAX SING N N 18 B70 SAX OAF DOUB N N 19 B70 SAX OAE SING N N 20 B70 SAX OAD DOUB N N 21 B70 CAV PAW SING N N 22 B70 PAW OAA DOUB N N 23 B70 PAW OAB SING N N 24 B70 PAW OAC SING N N 25 B70 CAJ HAJ SING N N 26 B70 CAH HAH SING N N 27 B70 CAG HAG SING N N 28 B70 CAI HAI SING N N 29 B70 CAK HAK SING N N 30 B70 CAO HAO SING N N 31 B70 CAM HAM SING N N 32 B70 CAN HAN SING N N 33 B70 CAL HAL SING N N 34 B70 CAQ HAQ SING N N 35 B70 CAQ HAQA SING N N 36 B70 CAP HAP SING N N 37 B70 CAP HAPA SING N N 38 B70 CAR HAR SING N N 39 B70 CAR HARA SING N N 40 B70 CAV HAV SING N N 41 B70 OAB KOAB SING N N 42 B70 OAC KOAC SING N N 43 B70 OAE KOAE SING N N 44 # 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 B70 SMILES ACDLabs 10.04 "[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K]" B70 SMILES_CANONICAL CACTVS 3.341 "[K]O[P](=O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]" B70 SMILES CACTVS 3.341 "[K]O[P](=O)(O[K])[CH](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]" B70 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]" B70 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K]" B70 InChI InChI 1.03 "InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1" B70 InChIKey InChI 1.03 LBNUOQAEVSXSSE-UFRNLTNDSA-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 B70 "SYSTEMATIC NAME" ACDLabs 10.04 "tripotassium (1R)-4-biphenyl-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 B70 "Create component" 2007-11-15 PDBJ B70 "Modify aromatic_flag" 2011-06-04 RCSB B70 "Modify descriptor" 2011-06-04 RCSB #