data_7WF # _chem_comp.id 7WF _chem_comp.name "2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 N2 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms POPSO _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 362.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5X0G _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 7WF O1 O1 O 0 1 N N N 19.462 14.456 -4.021 6.564 0.301 0.364 O1 7WF 1 7WF S1 S1 S 0 1 N N N 18.455 13.477 -4.320 5.566 1.241 -0.009 S1 7WF 2 7WF O2 O2 O 0 1 N N N 18.896 12.690 -5.434 5.089 2.209 0.915 O2 7WF 3 7WF O3 O3 O 0 1 N N N 18.218 12.569 -2.991 6.218 2.063 -1.112 O3 7WF 4 7WF C1 C1 C 0 1 N N N 16.996 14.191 -4.712 4.179 0.406 -0.828 C1 7WF 5 7WF C2 C2 C 0 1 N N R 17.170 15.385 -5.645 3.435 -0.462 0.189 C2 7WF 6 7WF O4 O4 O 0 1 N N N 17.522 16.518 -4.850 4.329 -1.439 0.726 O4 7WF 7 7WF C3 C3 C 0 1 N N N 15.870 15.662 -6.400 2.265 -1.167 -0.501 C3 7WF 8 7WF N1 N1 N 0 1 N N N 15.848 16.966 -7.099 1.495 -1.927 0.493 N1 7WF 9 7WF C7 C4 C 0 1 N N N 16.758 16.961 -8.264 0.655 -1.034 1.303 C7 7WF 10 7WF C6 C5 C 0 1 N N N 16.744 18.325 -8.952 -0.396 -0.374 0.407 C6 7WF 11 7WF N2 N2 N 0 1 N N N 15.385 18.677 -9.396 -1.208 -1.415 -0.239 N2 7WF 12 7WF C5 C6 C 0 1 N N N 14.404 18.595 -8.295 -0.368 -2.308 -1.049 C5 7WF 13 7WF C4 C7 C 0 1 N N N 14.477 17.246 -7.571 0.683 -2.967 -0.153 C4 7WF 14 7WF H1 H1 H 0 1 N N N 16.509 14.533 -3.787 3.497 1.151 -1.237 H1 7WF 15 7WF H2 H2 H 0 1 N N N 16.358 13.444 -5.208 4.557 -0.222 -1.634 H2 7WF 16 7WF H3 H3 H 0 1 N N N 17.966 15.162 -6.370 3.056 0.166 0.995 H3 7WF 17 7WF H4 H4 H 0 1 N N N 18.260 16.298 -4.293 4.705 -2.035 0.063 H4 7WF 18 7WF H5 H5 H 0 1 N N N 15.040 15.642 -5.679 1.619 -0.424 -0.970 H5 7WF 19 7WF H6 H6 H 0 1 N N N 15.727 14.867 -7.146 2.648 -1.847 -1.262 H6 7WF 20 7WF H8 H8 H 0 1 N N N 16.430 16.191 -8.978 0.157 -1.611 2.082 H8 7WF 21 7WF H9 H9 H 0 1 N N N 17.780 16.736 -7.925 1.277 -0.265 1.761 H9 7WF 22 7WF H10 H10 H 0 1 N N N 17.411 18.294 -9.826 -1.039 0.266 1.010 H10 7WF 23 7WF H11 H11 H 0 1 N N N 17.101 19.088 -8.245 0.101 0.225 -0.356 H11 7WF 24 7WF H14 H14 H 0 1 N N N 14.610 19.399 -7.573 -0.990 -3.077 -1.507 H14 7WF 25 7WF H15 H15 H 0 1 N N N 13.393 18.724 -8.708 0.130 -1.731 -1.829 H15 7WF 26 7WF H16 H16 H 0 1 N N N 13.797 17.266 -6.707 1.326 -3.608 -0.757 H16 7WF 27 7WF H17 H17 H 0 1 N N N 14.167 16.450 -8.264 0.186 -3.566 0.610 H17 7WF 28 7WF C8 C8 C 0 1 N N N ? ? ? -2.278 -0.820 -1.051 C8 7WF 29 7WF C9 C9 C 0 1 N N N ? ? ? -3.389 -0.307 -0.132 C9 7WF 30 7WF C10 C10 C 0 1 N N N ? ? ? -4.487 0.346 -0.975 C10 7WF 31 7WF S2 S2 S 0 1 N N N ? ? ? -5.731 1.084 0.120 S2 7WF 32 7WF O5 O5 O 0 1 N N N ? ? ? -3.941 -1.401 0.604 O5 7WF 33 7WF O7 O7 O 0 1 N N N ? ? ? -5.187 2.198 0.813 O7 7WF 34 7WF O8 O8 O 0 1 N N N ? ? ? -6.755 1.694 -0.827 O8 7WF 35 7WF O6 O6 O 0 1 N N N ? ? ? -6.451 0.072 0.810 O6 7WF 36 7WF H18 H18 H 0 1 N N N 18.790 12.870 -2.295 6.986 2.572 -0.820 H18 7WF 37 7WF H7 H7 H 0 1 N N N ? ? ? -1.875 0.010 -1.631 H7 7WF 38 7WF H12 H12 H 0 1 N N N ? ? ? -2.684 -1.573 -1.726 H12 7WF 39 7WF H13 H13 H 0 1 N N N ? ? ? -2.978 0.426 0.561 H13 7WF 40 7WF H19 H19 H 0 1 N N N ? ? ? -4.049 1.122 -1.603 H19 7WF 41 7WF H20 H20 H 0 1 N N N ? ? ? -4.958 -0.408 -1.605 H20 7WF 42 7WF H21 H21 H 0 1 N N N ? ? ? -4.326 -2.093 0.050 H21 7WF 43 7WF H22 H22 H 0 1 N N N ? ? ? -7.493 2.131 -0.379 H22 7WF 44 # # 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 7WF N2 C6 SING N N 1 7WF N2 C5 SING N N 2 7WF C6 C7 SING N N 3 7WF C5 C4 SING N N 4 7WF C7 N1 SING N N 5 7WF C4 N1 SING N N 6 7WF N1 C3 SING N N 7 7WF C3 C2 SING N N 8 7WF C2 O4 SING N N 9 7WF C2 C1 SING N N 10 7WF O2 S1 DOUB N N 11 7WF C1 S1 SING N N 12 7WF S1 O1 DOUB N N 13 7WF S1 O3 SING N N 14 7WF C1 H1 SING N N 15 7WF C1 H2 SING N N 16 7WF C2 H3 SING N N 17 7WF O4 H4 SING N N 18 7WF C3 H5 SING N N 19 7WF C3 H6 SING N N 20 7WF C7 H8 SING N N 21 7WF C7 H9 SING N N 22 7WF C6 H10 SING N N 23 7WF C6 H11 SING N N 24 7WF C5 H14 SING N N 25 7WF C5 H15 SING N N 26 7WF C4 H16 SING N N 27 7WF C4 H17 SING N N 28 7WF N2 C8 SING N N 29 7WF C8 C9 SING N N 30 7WF C9 C10 SING N N 31 7WF C10 S2 SING N N 32 7WF C9 O5 SING N N 33 7WF S2 O7 DOUB N N 34 7WF S2 O8 SING N N 35 7WF S2 O6 DOUB N N 36 7WF O3 H18 SING N N 37 7WF C8 H7 SING N N 38 7WF C8 H12 SING N N 39 7WF C9 H13 SING N N 40 7WF C10 H19 SING N N 41 7WF C10 H20 SING N N 42 7WF O5 H21 SING N N 43 7WF O8 H22 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 7WF InChI InChI 1.03 "InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)/t9-,10?/m1/s1" 7WF InChIKey InChI 1.03 LVQFQZZGTZFUNF-YHMJZVADSA-N 7WF SMILES_CANONICAL CACTVS 3.385 "O[C@H](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O" 7WF SMILES CACTVS 3.385 "O[CH](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O" 7WF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1C[C@H](CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O" 7WF SMILES "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O" # _pdbx_chem_comp_identifier.comp_id 7WF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-oxidanyl-3-[4-[(2~{R})-2-oxidanyl-3-sulfo-propyl]piperazin-1-yl]propane-1-sulfonic 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 7WF "Create component" 2017-01-25 PDBJ 7WF "Other modification" 2017-01-31 PDBJ 7WF "Initial release" 2017-04-12 RCSB 7WF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7WF _pdbx_chem_comp_synonyms.name POPSO _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##