data_QZK # _chem_comp.id QZK _chem_comp.name "{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O8 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-24 _chem_comp.pdbx_modified_date 2015-06-12 _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 407.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QZK _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 4QKZ _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 QZK OAE OAE O 0 1 N N N 8.800 9.012 17.238 -4.062 1.346 -1.870 OAE QZK 1 QZK PAW PAW P 0 1 N N N 10.182 9.582 16.900 -3.811 0.126 -0.850 PAW QZK 2 QZK OAF OAF O 0 1 N N N 10.313 10.973 17.540 -4.897 0.187 0.337 OAF QZK 3 QZK OAA OAA O 0 1 N N N 10.554 9.662 15.447 -3.944 -1.157 -1.574 OAA QZK 4 QZK CAV CAV C 0 1 N N N 11.462 8.576 17.743 -2.134 0.257 -0.147 CAV QZK 5 QZK PAX PAX P 0 1 N N N 11.984 7.075 16.765 -1.971 1.839 0.745 PAX QZK 6 QZK OAG OAG O 0 1 N N N 12.744 7.633 15.506 -2.989 1.908 1.817 OAG QZK 7 QZK OAH OAH O 0 1 N N N 12.984 6.330 17.732 -0.501 1.940 1.393 OAH QZK 8 QZK OAB OAB O 0 1 N N N 10.822 6.204 16.488 -2.190 3.059 -0.282 OAB QZK 9 QZK NAR NAR N 0 1 N N N 10.909 8.089 19.016 -1.906 -0.853 0.781 NAR QZK 10 QZK SAY SAY S 0 1 N N N 11.647 8.563 20.389 -0.912 -2.104 0.346 SAY QZK 11 QZK OAC OAC O 0 1 N N N 13.139 8.649 20.239 -0.876 -2.991 1.456 OAC QZK 12 QZK OAD OAD O 0 1 N N N 11.161 7.629 21.462 -1.317 -2.504 -0.956 OAD QZK 13 QZK CAU CAU C 0 1 Y N N 11.045 10.136 20.985 0.714 -1.446 0.182 CAU QZK 14 QZK CAQ CAQ C 0 1 Y N N 11.902 11.230 21.106 1.523 -1.320 1.297 CAQ QZK 15 QZK CAO CAO C 0 1 Y N N 11.450 12.435 21.615 2.797 -0.806 1.174 CAO QZK 16 QZK CAP CAP C 0 1 Y N N 9.724 10.272 21.411 1.180 -1.063 -1.063 CAP QZK 17 QZK CAN CAN C 0 1 Y N N 9.250 11.480 21.919 2.453 -0.547 -1.197 CAN QZK 18 QZK CAT CAT C 0 1 Y N N 10.111 12.588 22.031 3.270 -0.413 -0.076 CAT QZK 19 QZK CAS CAS C 0 1 Y N N 9.656 13.822 22.579 4.639 0.140 -0.215 CAS QZK 20 QZK CAL CAL C 0 1 Y N N 8.780 13.824 23.673 5.112 0.533 -1.465 CAL QZK 21 QZK CAJ CAJ C 0 1 Y N N 8.335 15.020 24.236 6.386 1.048 -1.588 CAJ QZK 22 QZK CAI CAI C 0 1 Y N N 8.841 16.236 23.761 7.195 1.174 -0.473 CAI QZK 23 QZK CAK CAK C 0 1 Y N N 9.757 16.271 22.704 6.731 0.785 0.771 CAK QZK 24 QZK CAM CAM C 0 1 Y N N 10.188 15.058 22.137 5.456 0.275 0.906 CAM QZK 25 QZK H1 H1 H 0 1 N N N 8.349 8.777 16.436 -4.937 1.340 -2.283 H1 QZK 26 QZK H2 H2 H 0 1 N N N 10.602 11.597 16.885 -4.868 1.003 0.855 H2 QZK 27 QZK H3 H3 H 0 1 N N N 12.351 9.208 17.883 -1.399 0.216 -0.951 H3 QZK 28 QZK H4 H4 H 0 1 N N N 13.860 6.361 17.367 -0.295 1.229 2.014 H4 QZK 29 QZK H5 H5 H 0 1 N N N 10.711 6.113 15.549 -3.057 3.062 -0.711 H5 QZK 30 QZK H6 H6 H 0 1 N N N 9.958 8.395 19.066 -2.336 -0.854 1.650 H6 QZK 31 QZK H7 H7 H 0 1 N N N 12.933 11.135 20.798 1.155 -1.625 2.266 H7 QZK 32 QZK H8 H8 H 0 1 N N N 12.131 13.269 21.695 3.428 -0.708 2.046 H8 QZK 33 QZK H9 H9 H 0 1 N N N 9.056 9.426 21.346 0.546 -1.167 -1.931 H9 QZK 34 QZK H10 H10 H 0 1 N N N 8.219 11.566 22.228 2.816 -0.248 -2.170 H10 QZK 35 QZK H11 H11 H 0 1 N N N 8.444 12.885 24.087 4.482 0.435 -2.337 H11 QZK 36 QZK H12 H12 H 0 1 N N N 7.606 15.008 25.032 6.753 1.353 -2.557 H12 QZK 37 QZK H13 H13 H 0 1 N N N 8.519 17.161 24.217 8.192 1.577 -0.574 H13 QZK 38 QZK H14 H14 H 0 1 N N N 10.127 17.214 22.330 7.366 0.886 1.638 H14 QZK 39 QZK H15 H15 H 0 1 N N N 10.933 15.069 21.355 5.093 -0.024 1.879 H15 QZK 40 # 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 QZK OAA PAW DOUB N N 1 QZK OAG PAX DOUB N N 2 QZK OAB PAX SING N N 3 QZK PAX OAH SING N N 4 QZK PAX CAV SING N N 5 QZK PAW OAE SING N N 6 QZK PAW OAF SING N N 7 QZK PAW CAV SING N N 8 QZK CAV NAR SING N N 9 QZK NAR SAY SING N N 10 QZK OAC SAY DOUB N N 11 QZK SAY CAU SING N N 12 QZK SAY OAD DOUB N N 13 QZK CAU CAQ DOUB Y N 14 QZK CAU CAP SING Y N 15 QZK CAQ CAO SING Y N 16 QZK CAP CAN DOUB Y N 17 QZK CAO CAT DOUB Y N 18 QZK CAN CAT SING Y N 19 QZK CAT CAS SING N N 20 QZK CAM CAS DOUB Y N 21 QZK CAM CAK SING Y N 22 QZK CAS CAL SING Y N 23 QZK CAK CAI DOUB Y N 24 QZK CAL CAJ DOUB Y N 25 QZK CAI CAJ SING Y N 26 QZK OAE H1 SING N N 27 QZK OAF H2 SING N N 28 QZK CAV H3 SING N N 29 QZK OAH H4 SING N N 30 QZK OAB H5 SING N N 31 QZK NAR H6 SING N N 32 QZK CAQ H7 SING N N 33 QZK CAO H8 SING N N 34 QZK CAP H9 SING N N 35 QZK CAN H10 SING N N 36 QZK CAL H11 SING N N 37 QZK CAJ H12 SING N N 38 QZK CAI H13 SING N N 39 QZK CAK H14 SING N N 40 QZK CAM H15 SING N N 41 # 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 QZK SMILES ACDLabs 12.01 "O=S(=O)(NC(P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2" QZK InChI InChI 1.03 "InChI=1S/C13H15NO8P2S/c15-23(16,17)13(24(18,19)20)14-25(21,22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)" QZK InChIKey InChI 1.03 SZOCMHFDKYEXMY-UHFFFAOYSA-N QZK SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(O)=O" QZK SMILES CACTVS 3.385 "O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(O)=O" QZK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O" QZK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(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 QZK "SYSTEMATIC NAME" ACDLabs 12.01 "{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)" QZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(4-phenylphenyl)sulfonylamino]-phosphono-methyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QZK "Create component" 2014-06-24 PDBJ QZK "Initial release" 2015-06-17 RCSB #