data_42V # _chem_comp.id 42V _chem_comp.name "5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 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 2015-01-27 _chem_comp.pdbx_modified_date 2015-12-04 _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 235.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4XRX _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 42V N N1 N 0 1 N N N 45.619 -9.593 -13.564 3.147 -0.683 -0.960 N 42V 1 42V C C1 C 0 1 N N N 37.796 -10.149 -15.142 -2.815 -2.185 0.429 C 42V 2 42V O O1 O 0 1 N N N 46.004 -7.272 -14.072 5.153 -0.896 -0.034 O 42V 3 42V C01 C2 C 0 1 N N N 40.117 -10.493 -14.412 -0.919 -0.576 0.214 C01 42V 4 42V C02 C3 C 0 1 N N N 41.000 -11.681 -14.093 -0.806 0.863 -0.064 C02 42V 5 42V C03 C4 C 0 1 N N N 38.787 -12.366 -14.757 -2.940 0.257 -0.047 C03 42V 6 42V C04 C5 C 0 1 N N N 42.417 -11.802 -13.633 0.332 1.598 -0.156 C04 42V 7 42V C05 C6 C 0 1 N N N 43.330 -10.595 -13.759 1.641 0.935 -0.106 C05 42V 8 42V C06 C7 C 0 1 N N N 42.877 -9.270 -14.184 2.602 1.321 0.862 C06 42V 9 42V C07 C8 C 0 1 N N N 43.743 -8.158 -14.290 3.809 0.696 0.878 C07 42V 10 42V C08 C9 C 0 1 N N N 45.151 -8.341 -13.973 4.074 -0.327 -0.051 C08 42V 11 42V C09 C10 C 0 1 N N N 44.717 -10.704 -13.457 1.947 -0.073 -1.003 C09 42V 12 42V N01 N2 N 0 1 N N N 38.896 -10.995 -14.773 -2.237 -0.859 0.203 N01 42V 13 42V N02 N3 N 0 1 N N N 40.100 -12.865 -14.327 -2.125 1.313 -0.213 N02 42V 14 42V O01 O2 O 0 1 N N N 40.430 -9.304 -14.365 -0.005 -1.356 0.410 O01 42V 15 42V S S1 S 0 1 N N N 37.482 -13.321 -15.125 -4.648 0.326 -0.141 S 42V 16 42V H1 H1 H 0 1 N N N 46.587 -9.715 -13.345 3.348 -1.388 -1.595 H1 42V 17 42V H2 H2 H 0 1 N N N 38.107 -9.096 -15.084 -3.901 -2.124 0.363 H2 42V 18 42V H3 H3 H 0 1 N N N 37.483 -10.383 -16.170 -2.444 -2.877 -0.327 H3 42V 19 42V H4 H4 H 0 1 N N N 36.955 -10.321 -14.454 -2.531 -2.542 1.419 H4 42V 20 42V H5 H5 H 0 1 N N N 42.784 -12.729 -13.219 0.274 2.671 -0.267 H5 42V 21 42V H7 H7 H 0 1 N N N 41.833 -9.136 -14.428 2.381 2.105 1.570 H7 42V 22 42V H8 H8 H 0 1 N N N 43.368 -7.194 -14.599 4.555 0.975 1.607 H8 42V 23 42V H9 H9 H 0 1 N N N 45.105 -11.659 -13.135 1.219 -0.372 -1.744 H9 42V 24 42V H6 H6 H 0 1 N N N 40.352 -13.825 -14.210 -2.400 2.224 -0.403 H6 42V 25 # 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 42V C N01 SING N N 1 42V S C03 DOUB N N 2 42V N01 C03 SING N N 3 42V N01 C01 SING N N 4 42V C03 N02 SING N N 5 42V C01 O01 DOUB N N 6 42V C01 C02 SING N N 7 42V N02 C02 SING N N 8 42V C07 C06 DOUB N N 9 42V C07 C08 SING N N 10 42V C06 C05 SING N N 11 42V C02 C04 DOUB N E 12 42V O C08 DOUB N N 13 42V C08 N SING N N 14 42V C05 C04 SING N N 15 42V C05 C09 DOUB N N 16 42V N C09 SING N N 17 42V N H1 SING N N 18 42V C H2 SING N N 19 42V C H3 SING N N 20 42V C H4 SING N N 21 42V C04 H5 SING N N 22 42V C06 H7 SING N N 23 42V C07 H8 SING N N 24 42V C09 H9 SING N N 25 42V N02 H6 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 42V SMILES ACDLabs 12.01 "S=C2NC(=C\C=1C=CC(=O)NC=1)\C(=O)N2C" 42V InChI InChI 1.03 "InChI=1S/C10H9N3O2S/c1-13-9(15)7(12-10(13)16)4-6-2-3-8(14)11-5-6/h2-5H,1H3,(H,11,14)(H,12,16)/b7-4+" 42V InChIKey InChI 1.03 IWSWTVREIULVFV-QPJJXVBHSA-N 42V SMILES_CANONICAL CACTVS 3.385 "CN1C(=S)NC(=C/C2=CNC(=O)C=C2)/C1=O" 42V SMILES CACTVS 3.385 "CN1C(=S)NC(=CC2=CNC(=O)C=C2)C1=O" 42V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1C(=O)/C(=C\C2=CNC(=O)C=C2)/NC1=S" 42V SMILES "OpenEye OEToolkits" 1.9.2 "CN1C(=O)C(=CC2=CNC(=O)C=C2)NC1=S" # 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 42V "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one" 42V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(E)-(1-methyl-5-oxidanylidene-2-sulfanylidene-imidazolidin-4-ylidene)methyl]-1H-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42V "Create component" 2015-01-27 RCSB 42V "Initial release" 2015-12-09 RCSB #