data_H0X # _chem_comp.id H0X _chem_comp.name "[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2016-03-16 _chem_comp.pdbx_modified_date 2017-03-24 _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 243.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0X _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 5fze _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 H0X C01 C01 C 0 1 N N N 84.815 66.140 14.492 -2.595 -1.456 -0.001 C01 H0X 1 H0X C02 C02 C 0 1 N N N 84.446 66.301 13.133 -3.861 -2.206 -0.001 C02 H0X 2 H0X N03 N03 N 0 1 N N N 84.169 66.433 11.999 -4.839 -2.785 -0.001 N03 H0X 3 H0X S04 S04 S 0 1 N N N 86.661 66.023 14.831 -2.946 0.320 -0.000 S04 H0X 4 H0X C05 C05 C 0 1 N N N 87.343 64.456 14.325 -1.303 0.956 -0.000 C05 H0X 5 H0X N06 N06 N 0 1 N N N 88.646 64.219 14.757 -1.110 2.305 0.000 N06 H0X 6 H0X C07 C07 C 0 1 N N N 89.263 62.987 14.376 0.141 2.810 0.000 C07 H0X 7 H0X C08 C08 C 0 1 N N N 88.421 62.089 13.541 1.229 1.925 0.000 C08 H0X 8 H0X C09 C09 C 0 1 N N N 87.146 62.416 13.150 0.978 0.561 -0.000 C09 H0X 9 H0X C10 C10 C 0 1 Y N N 86.262 61.501 12.313 2.103 -0.403 0.000 C10 H0X 10 H0X C11 C11 C 0 1 Y N N 86.489 60.111 12.245 1.850 -1.775 0.000 C11 H0X 11 H0X C12 C12 C 0 1 Y N N 85.673 59.250 11.507 2.902 -2.668 0.000 C12 H0X 12 H0X C13 C13 C 0 1 Y N N 84.569 59.710 10.797 4.206 -2.204 0.001 C13 H0X 13 H0X C14 C14 C 0 1 Y N N 84.299 61.071 10.850 4.463 -0.845 0.001 C14 H0X 14 H0X C15 C15 C 0 1 Y N N 85.121 61.942 11.599 3.419 0.057 -0.005 C15 H0X 15 H0X N16 N16 N 0 1 N N N 86.615 63.658 13.583 -0.287 0.118 0.005 N16 H0X 16 H0X O17 O17 O 0 1 N N N 90.410 62.779 14.779 0.323 4.017 -0.000 O17 H0X 17 H0X H01 H01 H 0 1 N N N 84.423 67.002 15.052 -2.020 -1.713 0.890 H01 H0X 18 H0X H01A H01A H 0 0 N N N 84.345 65.217 14.862 -2.020 -1.713 -0.890 H01A H0X 19 H0X HN06 HN06 H 0 0 N N N 89.134 64.889 15.316 -1.874 2.903 -0.000 HN06 H0X 20 H0X H08 H08 H 0 1 N N N 88.830 61.139 13.229 2.243 2.298 -0.000 H08 H0X 21 H0X H11 H11 H 0 1 N N N 87.327 59.695 12.785 0.833 -2.137 0.001 H11 H0X 22 H0X H12 H12 H 0 1 N N N 85.906 58.196 11.487 2.708 -3.730 0.000 H12 H0X 23 H0X H13 H13 H 0 1 N N N 83.947 59.036 10.227 5.026 -2.907 0.001 H13 H0X 24 H0X H14 H14 H 0 1 N N N 83.451 61.468 10.312 5.483 -0.490 0.001 H14 H0X 25 H0X H15 H15 H 0 1 N N N 84.868 62.992 11.629 3.621 1.118 -0.009 H15 H0X 26 # 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 H0X C01 C02 SING N N 1 H0X C01 S04 SING N N 2 H0X C02 N03 TRIP N N 3 H0X S04 C05 SING N N 4 H0X C05 N06 SING N N 5 H0X C05 N16 DOUB N N 6 H0X N06 C07 SING N N 7 H0X C07 C08 SING N N 8 H0X C07 O17 DOUB N N 9 H0X C08 C09 DOUB N N 10 H0X C09 C10 SING N N 11 H0X C09 N16 SING N N 12 H0X C10 C11 DOUB Y N 13 H0X C10 C15 SING Y N 14 H0X C11 C12 SING Y N 15 H0X C12 C13 DOUB Y N 16 H0X C13 C14 SING Y N 17 H0X C14 C15 DOUB Y N 18 H0X C01 H01 SING N N 19 H0X C01 H01A SING N N 20 H0X N06 HN06 SING N N 21 H0X C08 H08 SING N N 22 H0X C11 H11 SING N N 23 H0X C12 H12 SING N N 24 H0X C13 H13 SING N N 25 H0X C14 H14 SING N N 26 H0X C15 H15 SING N N 27 # 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 H0X SMILES ACDLabs 12.01 "C(C#N)SC=2NC(C=C(c1ccccc1)N=2)=O" H0X InChI InChI 1.03 "InChI=1S/C12H9N3OS/c13-6-7-17-12-14-10(8-11(16)15-12)9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,15,16)" H0X InChIKey InChI 1.03 LOXMFYYAURQRNF-UHFFFAOYSA-N H0X SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=NC(=C1)c2ccccc2)SCC#N" H0X SMILES CACTVS 3.385 "O=C1NC(=NC(=C1)c2ccccc2)SCC#N" H0X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N" H0X SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#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 H0X "SYSTEMATIC NAME" ACDLabs 12.01 "[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile" H0X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H0X "Create component" 2016-03-16 EBI H0X "Initial release" 2017-03-29 RCSB #