data_3CJ # _chem_comp.id 3CJ _chem_comp.name "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-28 _chem_comp.pdbx_modified_date 2014-08-15 _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 170.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3CJ _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 4QYQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 3CJ C7 C7 C 0 1 N N N 3.532 29.952 11.543 4.475 -0.721 0.296 C7 3CJ 1 3CJ C6 C6 C 0 1 N N N 2.594 28.917 12.162 3.007 -0.422 0.604 C6 3CJ 2 3CJ C5 C5 C 0 1 N N N 2.223 27.783 11.207 2.268 -0.103 -0.697 C5 3CJ 3 3CJ C2 C2 C 0 1 N N N 0.769 27.431 10.961 0.821 0.192 -0.394 C2 3CJ 4 3CJ C3 C3 C 0 1 N N N -0.294 27.651 11.843 0.410 1.467 -0.227 C3 3CJ 5 3CJ N1 N1 N 0 1 N N N 0.498 26.832 9.775 -0.082 -0.831 -0.294 N1 3CJ 6 3CJ C1 C1 C 0 1 N N N -0.758 26.473 9.419 -1.375 -0.578 -0.024 C1 3CJ 7 3CJ S1 S1 S 0 1 N N N -1.008 25.727 7.891 -2.482 -1.880 0.095 S1 3CJ 8 3CJ N2 N2 N 0 1 N N N -1.794 26.667 10.255 -1.812 0.682 0.152 N2 3CJ 9 3CJ C4 C4 C 0 1 N N N -1.578 27.252 11.454 -0.955 1.718 0.057 C4 3CJ 10 3CJ O1 O1 O 0 1 N N N -2.638 27.439 12.276 -1.349 2.859 0.216 O1 3CJ 11 3CJ H1 H1 H 0 1 N N N 3.755 30.734 12.283 5.002 -0.948 1.223 H1 3CJ 12 3CJ H2 H2 H 0 1 N N N 4.467 29.461 11.235 4.539 -1.576 -0.377 H2 3CJ 13 3CJ H3 H3 H 0 1 N N N 3.049 30.405 10.665 4.932 0.148 -0.177 H3 3CJ 14 3CJ H4 H4 H 0 1 N N N 1.670 29.426 12.473 2.550 -1.291 1.077 H4 3CJ 15 3CJ H5 H5 H 0 1 N N N 3.088 28.482 13.044 2.943 0.433 1.277 H5 3CJ 16 3CJ H6 H6 H 0 1 N N N 2.707 26.874 11.594 2.724 0.766 -1.171 H6 3CJ 17 3CJ H7 H7 H 0 1 N N N 2.655 28.040 10.229 2.331 -0.958 -1.370 H7 3CJ 18 3CJ H8 H8 H 0 1 N N N -0.128 28.118 12.802 1.111 2.284 -0.307 H8 3CJ 19 3CJ H10 H10 H 0 1 N N N -2.715 26.381 9.992 -2.749 0.846 0.346 H10 3CJ 20 3CJ H9 H9 H 0 1 N N N 1.251 26.649 9.142 0.214 -1.746 -0.418 H9 3CJ 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 3CJ S1 C1 DOUB N N 1 3CJ C1 N1 SING N N 2 3CJ C1 N2 SING N N 3 3CJ N1 C2 SING N N 4 3CJ N2 C4 SING N N 5 3CJ C2 C5 SING N N 6 3CJ C2 C3 DOUB N N 7 3CJ C5 C6 SING N N 8 3CJ C4 C3 SING N N 9 3CJ C4 O1 DOUB N N 10 3CJ C7 C6 SING N N 11 3CJ C7 H1 SING N N 12 3CJ C7 H2 SING N N 13 3CJ C7 H3 SING N N 14 3CJ C6 H4 SING N N 15 3CJ C6 H5 SING N N 16 3CJ C5 H6 SING N N 17 3CJ C5 H7 SING N N 18 3CJ C3 H8 SING N N 19 3CJ N2 H10 SING N N 20 3CJ N1 H9 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 3CJ SMILES ACDLabs 12.01 "S=C1NC(=CC(=O)N1)CCC" 3CJ InChI InChI 1.03 "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)" 3CJ InChIKey InChI 1.03 KNAHARQHSZJURB-UHFFFAOYSA-N 3CJ SMILES_CANONICAL CACTVS 3.385 "CCCC1=CC(=O)NC(=S)N1" 3CJ SMILES CACTVS 3.385 "CCCC1=CC(=O)NC(=S)N1" 3CJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC1=CC(=O)NC(=S)N1" 3CJ SMILES "OpenEye OEToolkits" 1.7.6 "CCCC1=CC(=O)NC(=S)N1" # 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 3CJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" 3CJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-propyl-2-sulfanylidene-1H-pyrimidin-4-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 3CJ "Create component" 2014-07-28 PDBJ 3CJ "Initial release" 2014-08-20 RCSB #