data_0VW # _chem_comp.id 0VW _chem_comp.name "N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N4 O2 S" _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 2013-07-12 _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 178.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VW _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 4FVN _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 0VW C1 C1 C 0 1 N N N 16.668 4.708 15.528 0.709 0.522 -0.221 C1 0VW 1 0VW N2 N2 N 0 1 N N N 16.847 3.637 16.299 -0.496 0.966 0.002 N2 0VW 2 0VW N3 N3 N 0 1 N N N 17.857 5.279 15.121 1.805 1.370 -0.253 N3 0VW 3 0VW C4 C4 C 0 1 N N N 17.805 6.503 14.311 3.032 0.918 0.422 C4 0VW 4 0VW C5 C5 C 0 1 N N N 16.593 7.370 14.465 3.350 -0.508 -0.043 C5 0VW 5 0VW C6 C6 C 0 1 N N N 15.280 6.633 14.567 2.139 -1.408 0.226 C6 0VW 6 0VW N7 N7 N 0 1 N N N 15.468 5.299 15.160 0.963 -0.825 -0.432 N7 0VW 7 0VW S8 S8 S 0 1 N N N 15.584 2.661 16.657 -1.774 -0.087 0.031 S8 0VW 8 0VW N9 N9 N 0 1 N N N 15.826 1.229 16.081 -3.136 0.805 0.335 N9 0VW 9 0VW O10 O10 O 0 1 N N N 14.290 3.133 16.284 -1.911 -0.589 -1.292 O10 0VW 10 0VW O11 O11 O 0 1 N N N 15.671 2.589 18.166 -1.580 -0.922 1.163 O11 0VW 11 0VW H2 H2 H 0 1 N N N 17.867 6.204 13.254 3.858 1.580 0.162 H2 0VW 12 0VW H3 H3 H 0 1 N N N 18.683 7.111 14.572 2.879 0.925 1.501 H3 0VW 13 0VW H4 H4 H 0 1 N N N 16.718 7.969 15.379 3.570 -0.503 -1.110 H4 0VW 14 0VW H5 H5 H 0 1 N N N 16.540 8.038 13.593 4.213 -0.886 0.506 H5 0VW 15 0VW H6 H6 H 0 1 N N N 14.590 7.213 15.198 2.327 -2.405 -0.173 H6 0VW 16 0VW H7 H7 H 0 1 N N N 14.851 6.522 13.560 1.960 -1.469 1.300 H7 0VW 17 0VW H8 H8 H 0 1 N N N 14.640 4.760 15.315 0.386 -1.360 -0.999 H8 0VW 18 0VW H9 H9 H 0 1 N N N 16.735 0.910 16.349 -3.993 0.516 -0.017 H9 0VW 19 0VW H10 H10 H 0 1 N N N 15.134 0.604 16.441 -3.077 1.615 0.865 H10 0VW 20 0VW H1 H1 H 0 1 N N N 18.734 4.869 15.372 1.765 2.228 -0.704 H1 0VW 21 # 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 0VW C4 C5 SING N N 1 0VW C4 N3 SING N N 2 0VW C5 C6 SING N N 3 0VW C6 N7 SING N N 4 0VW N3 C1 SING N N 5 0VW N7 C1 SING N N 6 0VW C1 N2 DOUB N N 7 0VW N9 S8 SING N N 8 0VW O10 S8 DOUB N N 9 0VW N2 S8 SING N N 10 0VW S8 O11 DOUB N N 11 0VW C4 H2 SING N N 12 0VW C4 H3 SING N N 13 0VW C5 H4 SING N N 14 0VW C5 H5 SING N N 15 0VW C6 H6 SING N N 16 0VW C6 H7 SING N N 17 0VW N7 H8 SING N N 18 0VW N9 H9 SING N N 19 0VW N9 H10 SING N N 20 0VW N3 H1 SING N N 21 # 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 0VW SMILES ACDLabs 12.01 "O=S(=O)(/N=C1\NCCCN1)N" 0VW InChI InChI 1.03 "InChI=1S/C4H10N4O2S/c5-11(9,10)8-4-6-2-1-3-7-4/h1-3H2,(H2,5,9,10)(H2,6,7,8)" 0VW InChIKey InChI 1.03 WLZUIFLLOQXTPI-UHFFFAOYSA-N 0VW SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)N=C1NCCCN1" 0VW SMILES CACTVS 3.370 "N[S](=O)(=O)N=C1NCCCN1" 0VW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CNC(=NS(=O)(=O)N)NC1" 0VW SMILES "OpenEye OEToolkits" 1.7.6 "C1CNC(=NS(=O)(=O)N)NC1" # 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 0VW "SYSTEMATIC NAME" ACDLabs 12.01 "N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide" 0VW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-sulfamoylimino-1,3-diazinane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0VW "Create component" 2012-07-15 RCSB 0VW "Initial release" 2013-07-17 RCSB #