data_BEV # _chem_comp.id BEV _chem_comp.name "N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-11 _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 181.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BEV _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 3M14 _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 BEV N1 N1 N 0 1 N N N 15.920 1.421 16.003 3.139 -0.806 0.007 N1 BEV 1 BEV C6 C6 C 0 1 N N N 16.698 4.976 15.353 -0.753 -0.630 0.004 C6 BEV 2 BEV C8 C8 C 0 1 N N N 17.449 6.817 14.016 -3.153 -0.805 0.006 C8 BEV 3 BEV S2 S2 S 0 1 N N N 15.626 2.925 16.557 1.724 0.054 -0.002 S2 BEV 4 BEV O3 O3 O 0 1 N N N 14.337 3.312 16.114 1.663 0.740 1.241 O3 BEV 5 BEV O4 O4 O 0 1 N N N 15.843 2.978 18.002 1.664 0.715 -1.258 O4 BEV 6 BEV N5 N5 N 0 1 N N N 16.849 3.852 15.952 0.483 -1.043 0.009 N5 BEV 7 BEV N7 N7 N 0 1 N N N 17.763 5.674 14.826 -1.851 -1.432 0.012 N7 BEV 8 BEV C9 C9 C 0 1 N N N 16.055 7.278 14.406 -3.053 0.725 -0.006 C9 BEV 9 BEV S10 S10 S 0 1 N N N 15.201 5.763 14.862 -1.265 1.061 -0.005 S10 BEV 10 BEV HN1 HN1 H 0 1 N N N 16.827 1.126 16.304 3.771 -0.692 0.733 HN1 BEV 11 BEV HN1A HN1A H 0 0 N N N 15.229 0.793 16.361 3.334 -1.427 -0.712 HN1A BEV 12 BEV H8 H8 H 0 1 N N N 18.179 7.621 14.194 -3.700 -1.133 -0.878 H8 BEV 13 BEV H8A H8A H 0 1 N N N 17.475 6.546 12.950 -3.700 -1.116 0.895 H8A BEV 14 BEV HN7 HN7 H 0 1 N N N 18.708 5.398 14.999 -1.762 -2.398 0.021 HN7 BEV 15 BEV H9 H9 H 0 1 N N N 16.090 7.985 15.248 -3.517 1.130 -0.906 H9 BEV 16 BEV H9A H9A H 0 1 N N N 15.552 7.782 13.568 -3.519 1.144 0.886 H9A BEV 17 # 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 BEV N1 S2 SING N N 1 BEV C6 N5 DOUB N N 2 BEV C6 N7 SING N N 3 BEV C6 S10 SING N N 4 BEV C8 N7 SING N N 5 BEV C8 C9 SING N N 6 BEV S2 O3 DOUB N N 7 BEV S2 O4 DOUB N N 8 BEV S2 N5 SING N N 9 BEV C9 S10 SING N N 10 BEV N1 HN1 SING N N 11 BEV N1 HN1A SING N N 12 BEV C8 H8 SING N N 13 BEV C8 H8A SING N N 14 BEV N7 HN7 SING N N 15 BEV C9 H9 SING N N 16 BEV C9 H9A SING N N 17 # 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 BEV SMILES ACDLabs 12.01 "O=S(=O)(/N=C1\SCCN1)N" BEV SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)N=C1NCCS1" BEV SMILES CACTVS 3.370 "N[S](=O)(=O)N=C1NCCS1" BEV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CS/C(=N\S(=O)(=O)N)/N1" BEV SMILES "OpenEye OEToolkits" 1.7.0 "C1CSC(=NS(=O)(=O)N)N1" BEV InChI InChI 1.03 "InChI=1S/C3H7N3O2S2/c4-10(7,8)6-3-5-1-2-9-3/h1-2H2,(H,5,6)(H2,4,7,8)" BEV InChIKey InChI 1.03 CFSSYZATGDLVQN-UHFFFAOYSA-N # 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 BEV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfuric diamide" BEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2Z)-2-sulfamoylimino-1,3-thiazolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BEV "Create component" 2010-03-11 RCSB BEV "Modify descriptor" 2011-06-04 RCSB #