data_NYV # _chem_comp.id NYV _chem_comp.name "1-(propan-2-yl)-1H-imidazole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 189.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NYV _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 5QRW _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 NYV N1 N1 N 0 1 Y N N 23.019 11.763 3.581 -1.691 0.049 0.001 N1 NYV 1 NYV N3 N2 N 0 1 N N N 26.351 14.427 5.566 2.976 -1.018 0.738 N3 NYV 2 NYV C4 C1 C 0 1 Y N N 22.640 12.126 4.823 -1.368 -1.262 0.007 C4 NYV 3 NYV C5 C2 C 0 1 Y N N 24.752 12.412 4.767 0.480 -0.148 -0.027 C5 NYV 4 NYV C6 C3 C 0 1 Y N N 24.376 11.956 3.536 -0.519 0.755 -0.021 C6 NYV 5 NYV C1 C4 C 0 1 N N N 22.662 9.994 1.887 -3.803 0.131 -1.229 C1 NYV 6 NYV C2 C5 C 0 1 N N N 22.138 11.280 2.498 -3.044 0.611 0.010 C2 NYV 7 NYV C3 C6 C 0 1 N N N 21.879 12.385 1.499 -3.780 0.149 1.269 C3 NYV 8 NYV N2 N3 N 0 1 Y N N 23.669 12.515 5.543 -0.068 -1.372 -0.010 N2 NYV 9 NYV O1 O1 O 0 1 N N N 26.517 12.222 6.614 2.382 1.377 0.745 O1 NYV 10 NYV O2 O2 O 0 1 N N N 27.263 12.550 4.285 2.610 0.136 -1.413 O2 NYV 11 NYV S1 S1 S 0 1 N N N 26.343 12.844 5.339 2.204 0.215 -0.053 S1 NYV 12 NYV H1 H1 H 0 1 N N N 25.714 14.662 6.300 2.464 -1.754 1.107 H1 NYV 13 NYV H2 H2 H 0 1 N N N 27.273 14.723 5.817 3.942 -1.004 0.832 H2 NYV 14 NYV H3 H3 H 0 1 N N N 21.621 12.100 5.181 -2.069 -2.083 0.023 H3 NYV 15 NYV H4 H4 H 0 1 N N N 25.023 11.781 2.689 -0.415 1.830 -0.031 H4 NYV 16 NYV H5 H5 H 0 1 N N N 22.822 9.249 2.680 -3.279 0.460 -2.126 H5 NYV 17 NYV H6 H6 H 0 1 N N N 21.930 9.607 1.163 -3.862 -0.957 -1.221 H6 NYV 18 NYV H7 H7 H 0 1 N N N 23.615 10.193 1.374 -4.810 0.549 -1.223 H7 NYV 19 NYV H8 H8 H 0 1 N N N 21.168 11.037 2.956 -2.986 1.699 0.001 H8 NYV 20 NYV H9 H9 H 0 1 N N N 21.503 13.275 2.025 -3.838 -0.939 1.278 H9 NYV 21 NYV H10 H10 H 0 1 N N N 22.815 12.635 0.978 -3.239 0.491 2.152 H10 NYV 22 NYV H11 H11 H 0 1 N N N 21.130 12.049 0.767 -4.787 0.567 1.276 H11 NYV 23 # # 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 NYV C3 C2 SING N N 1 NYV C1 C2 SING N N 2 NYV C2 N1 SING N N 3 NYV C6 N1 SING Y N 4 NYV C6 C5 DOUB Y N 5 NYV N1 C4 SING Y N 6 NYV O2 S1 DOUB N N 7 NYV C5 S1 SING N N 8 NYV C5 N2 SING Y N 9 NYV C4 N2 DOUB Y N 10 NYV S1 N3 SING N N 11 NYV S1 O1 DOUB N N 12 NYV N3 H1 SING N N 13 NYV N3 H2 SING N N 14 NYV C4 H3 SING N N 15 NYV C6 H4 SING N N 16 NYV C1 H5 SING N N 17 NYV C1 H6 SING N N 18 NYV C1 H7 SING N N 19 NYV C2 H8 SING N N 20 NYV C3 H9 SING N N 21 NYV C3 H10 SING N N 22 NYV C3 H11 SING N N 23 # # 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 NYV SMILES ACDLabs 12.01 "n1(cnc(S(N)(=O)=O)c1)C(C)C" NYV InChI InChI 1.03 "InChI=1S/C6H11N3O2S/c1-5(2)9-3-6(8-4-9)12(7,10)11/h3-5H,1-2H3,(H2,7,10,11)" NYV InChIKey InChI 1.03 DEJLCHRMKBBNPV-UHFFFAOYSA-N NYV SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cnc(c1)[S](N)(=O)=O" NYV SMILES CACTVS 3.385 "CC(C)n1cnc(c1)[S](N)(=O)=O" NYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1cc(nc1)S(=O)(=O)N" NYV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1cc(nc1)S(=O)(=O)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 NYV "SYSTEMATIC NAME" ACDLabs 12.01 "1-(propan-2-yl)-1H-imidazole-4-sulfonamide" NYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-propan-2-ylimidazole-4-sulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NYV "Create component" 2019-05-29 RCSB NYV "Initial release" 2019-07-10 RCSB ##