data_0VZ # _chem_comp.id 0VZ _chem_comp.name "ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-15 _chem_comp.pdbx_modified_date 2013-06-28 _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 253.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VZ _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 4FPT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 0VZ C2 C2 C 0 1 N N N 16.616 4.373 15.454 -0.786 -0.106 -0.495 C2 0VZ 1 0VZ C11 C11 C 0 1 N N N 18.539 7.144 14.050 2.629 -0.338 -0.148 C11 0VZ 2 0VZ C14 C14 C 0 1 N N N 19.162 9.361 13.709 4.904 -0.709 0.457 C14 0VZ 3 0VZ C15 C15 C 0 1 N N N 19.453 9.956 15.078 6.284 -0.085 0.240 C15 0VZ 4 0VZ S1 S1 S 0 1 N N N 15.120 5.235 15.135 -0.605 1.421 0.376 S1 0VZ 5 0VZ N3 N3 N 0 1 N N N 16.828 3.256 16.091 -1.890 -0.793 -0.592 N3 0VZ 6 0VZ N4 N4 N 0 1 N N N 17.713 5.051 14.948 0.405 -0.450 -1.052 N4 0VZ 7 0VZ C5 C5 C 0 1 N N R 17.353 6.158 14.061 1.534 0.429 -0.843 C5 0VZ 8 0VZ C6 C6 C 0 1 N N N 16.038 6.704 14.584 1.162 1.649 0.006 C6 0VZ 9 0VZ S7 S7 S 0 1 N N N 15.589 2.386 16.726 -3.273 -0.245 0.137 S7 0VZ 10 0VZ N8 N8 N 0 1 N N N 15.823 0.937 16.163 -4.466 -1.346 -0.186 N8 0VZ 11 0VZ O9 O9 O 0 1 N N N 14.305 2.859 16.272 -3.039 -0.305 1.537 O9 0VZ 12 0VZ O10 O10 O 0 1 N N N 15.810 2.450 18.154 -3.636 0.951 -0.540 O10 0VZ 13 0VZ O12 O12 O 0 1 N N N 19.686 6.835 14.253 2.361 -1.328 0.492 O12 0VZ 14 0VZ O13 O13 O 0 1 N N N 18.118 8.366 13.777 3.901 0.078 -0.238 O13 0VZ 15 0VZ H1 H1 H 0 1 N N N 20.078 8.892 13.321 4.900 -1.727 0.068 H1 0VZ 16 0VZ H2 H2 H 0 1 N N N 18.845 10.166 13.029 4.676 -0.726 1.523 H2 0VZ 17 0VZ H3 H3 H 0 1 N N N 20.251 10.708 14.989 7.036 -0.676 0.762 H3 0VZ 18 0VZ H4 H4 H 0 1 N N N 18.543 10.432 15.472 6.511 -0.068 -0.826 H4 0VZ 19 0VZ H5 H5 H 0 1 N N N 19.776 9.158 15.763 6.287 0.933 0.629 H5 0VZ 20 0VZ H6 H6 H 0 1 N N N 18.658 4.808 15.167 0.496 -1.263 -1.574 H6 0VZ 21 0VZ H7 H7 H 0 1 N N N 17.201 5.779 13.039 1.900 0.769 -1.812 H7 0VZ 22 0VZ H8 H8 H 0 1 N N N 16.210 7.393 15.424 1.317 2.568 -0.559 H8 0VZ 23 0VZ H9 H9 H 0 1 N N N 15.490 7.228 13.787 1.745 1.664 0.927 H9 0VZ 24 0VZ H10 H10 H 0 1 N N N 15.106 0.328 16.501 -5.189 -1.478 0.448 H10 0VZ 25 0VZ H11 H11 H 0 1 N N N 15.797 0.960 15.164 -4.443 -1.860 -1.008 H11 0VZ 26 # 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 0VZ C14 O13 SING N N 1 0VZ C14 C15 SING N N 2 0VZ O13 C11 SING N N 3 0VZ C11 C5 SING N N 4 0VZ C11 O12 DOUB N N 5 0VZ C5 C6 SING N N 6 0VZ C5 N4 SING N N 7 0VZ C6 S1 SING N N 8 0VZ N4 C2 SING N N 9 0VZ S1 C2 SING N N 10 0VZ C2 N3 DOUB N N 11 0VZ N3 S7 SING N N 12 0VZ N8 S7 SING N N 13 0VZ O9 S7 DOUB N N 14 0VZ S7 O10 DOUB N N 15 0VZ C14 H1 SING N N 16 0VZ C14 H2 SING N N 17 0VZ C15 H3 SING N N 18 0VZ C15 H4 SING N N 19 0VZ C15 H5 SING N N 20 0VZ N4 H6 SING N N 21 0VZ C5 H7 SING N N 22 0VZ C6 H8 SING N N 23 0VZ C6 H9 SING N N 24 0VZ N8 H10 SING N N 25 0VZ N8 H11 SING N N 26 # 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 0VZ SMILES ACDLabs 12.01 "O=S(=O)(/N=C1\SCC(C(=O)OCC)N1)N" 0VZ InChI InChI 1.03 "InChI=1S/C6H11N3O4S2/c1-2-13-5(10)4-3-14-6(8-4)9-15(7,11)12/h4H,2-3H2,1H3,(H,8,9)(H2,7,11,12)/t4-/m0/s1" 0VZ InChIKey InChI 1.03 JQTAIDJUEICDHW-BYPYZUCNSA-N 0VZ SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)[C@@H]1CSC(N1)=N[S](N)(=O)=O" 0VZ SMILES CACTVS 3.370 "CCOC(=O)[CH]1CSC(N1)=N[S](N)(=O)=O" 0VZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)[C@@H]1CS/C(=N\S(=O)(=O)N)/N1" 0VZ SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1CSC(=NS(=O)(=O)N)N1" # 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 0VZ "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate" 0VZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl (2Z,4R)-2-sulfamoylimino-1,3-thiazolidine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0VZ "Create component" 2012-07-15 RCSB 0VZ "Initial release" 2013-07-03 RCSB #