data_N5V # _chem_comp.id N5V _chem_comp.name "N-ethyl-N'-1,3-thiazol-2-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 171.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5V _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 5QQF _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 N5V N1 N1 N 0 1 N N N -4.202 12.793 30.001 -0.137 1.003 0.004 N1 N5V 1 N5V C4 C1 C 0 1 Y N N -4.205 14.189 26.652 3.406 0.783 -0.004 C4 N5V 2 N5V C5 C2 C 0 1 Y N N -2.905 13.852 26.563 3.375 -0.551 -0.004 C5 N5V 3 N5V N N2 N 0 1 N N N -3.813 11.325 31.837 -2.419 0.513 0.001 N N5V 4 N5V C C3 C 0 1 N N N -2.449 10.419 33.680 -4.852 0.259 -0.003 C N5V 5 N5V O O1 O 0 1 N N N -2.106 11.716 30.329 -0.882 -1.089 0.001 O N5V 6 N5V C1 C4 C 0 1 N N N -3.205 11.625 33.130 -3.506 -0.469 -0.002 C1 N5V 7 N5V C2 C5 C 0 1 N N N -3.272 11.921 30.692 -1.137 0.099 0.002 C2 N5V 8 N5V C3 C6 C 0 1 Y N N -3.946 13.334 28.744 1.186 0.576 -0.001 C3 N5V 9 N5V N2 N3 N 0 1 Y N N -4.847 13.906 27.902 2.219 1.360 0.001 N2 N5V 10 N5V S S1 S 0 1 Y N N -2.319 13.188 28.036 1.688 -1.058 0.002 S N5V 11 N5V H1 H1 H 0 1 N N N -5.068 13.016 30.448 -0.341 1.952 0.005 H1 N5V 12 N5V H2 H2 H 0 1 N N N -4.734 14.646 25.829 4.328 1.345 -0.003 H2 N5V 13 N5V H3 H3 H 0 1 N N N -2.304 13.983 25.675 4.234 -1.206 -0.008 H3 N5V 14 N5V H4 H4 H 0 1 N N N -4.597 10.708 31.771 -2.623 1.462 0.001 H4 N5V 15 N5V H5 H5 H 0 1 N N N -2.004 10.677 34.652 -4.926 0.884 -0.892 H5 N5V 16 N5V H6 H6 H 0 1 N N N -3.145 9.577 33.807 -5.660 -0.472 -0.005 H6 N5V 17 N5V H7 H7 H 0 1 N N N -1.653 10.133 32.977 -4.928 0.883 0.888 H7 N5V 18 N5V H8 H8 H 0 1 N N N -2.503 12.464 33.010 -3.430 -1.093 -0.892 H8 N5V 19 N5V H9 H9 H 0 1 N N N -3.996 11.907 33.841 -3.432 -1.095 0.888 H9 N5V 20 # # 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 N5V C5 C4 DOUB Y N 1 N5V C5 S SING Y N 2 N5V C4 N2 SING Y N 3 N5V N2 C3 DOUB Y N 4 N5V S C3 SING Y N 5 N5V C3 N1 SING N N 6 N5V N1 C2 SING N N 7 N5V O C2 DOUB N N 8 N5V C2 N SING N N 9 N5V N C1 SING N N 10 N5V C1 C SING N N 11 N5V N1 H1 SING N N 12 N5V C4 H2 SING N N 13 N5V C5 H3 SING N N 14 N5V N H4 SING N N 15 N5V C H5 SING N N 16 N5V C H6 SING N N 17 N5V C H7 SING N N 18 N5V C1 H8 SING N N 19 N5V C1 H9 SING N N 20 # # 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 N5V SMILES ACDLabs 12.01 "N(C(NCC)=O)c1nccs1" N5V InChI InChI 1.03 "InChI=1S/C6H9N3OS/c1-2-7-5(10)9-6-8-3-4-11-6/h3-4H,2H2,1H3,(H2,7,8,9,10)" N5V InChIKey InChI 1.03 QJLXNWDDALWJDF-UHFFFAOYSA-N N5V SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1sccn1" N5V SMILES CACTVS 3.385 "CCNC(=O)Nc1sccn1" N5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1nccs1" N5V SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1nccs1" # # 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 N5V "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-N'-1,3-thiazol-2-ylurea" N5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-3-(1,3-thiazol-2-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N5V "Create component" 2019-05-03 RCSB N5V "Initial release" 2019-12-18 RCSB ##