data_PTV # _chem_comp.id PTV _chem_comp.name "2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N4 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-27 _chem_comp.pdbx_modified_date 2013-04-26 _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 302.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PTV _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 4IJ9 _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 PTV C3 C3 C 0 1 Y N N 13.051 11.095 -0.259 5.694 0.777 -0.002 C3 PTV 1 PTV C2 C2 C 0 1 Y N N 13.611 11.741 -1.299 6.702 -0.154 0.003 C2 PTV 2 PTV C1 C1 C 0 1 Y N N 13.551 13.088 -1.256 6.297 -1.431 0.007 C1 PTV 3 PTV S20 S20 S 0 1 Y N N 12.725 13.498 0.157 4.594 -1.533 0.004 S20 PTV 4 PTV C15 C15 C 0 1 Y N N 12.517 11.919 0.643 4.441 0.219 -0.002 C15 PTV 5 PTV C14 C14 C 0 1 N N N 11.805 11.528 1.931 3.224 0.936 -0.002 C14 PTV 6 PTV O16 O16 O 0 1 N N N 11.340 12.404 2.664 3.235 2.150 -0.001 O16 PTV 7 PTV C4 C4 C 0 1 N N N 11.724 10.056 2.326 1.913 0.193 -0.002 C4 PTV 8 PTV S11 S11 S 0 1 N N N 10.643 9.911 3.775 0.544 1.384 -0.002 S11 PTV 9 PTV C19 C19 C 0 1 Y N N 9.021 9.843 3.085 -0.882 0.349 -0.002 C19 PTV 10 PTV N13 N13 N 0 1 Y N N 7.919 9.898 3.810 -2.147 0.773 -0.002 N13 PTV 11 PTV N18 N18 N 0 1 Y N N 8.685 9.718 1.805 -0.871 -0.965 -0.009 N18 PTV 12 PTV N17 N17 N 0 1 Y N N 7.454 9.715 1.723 -2.211 -1.385 -0.007 N17 PTV 13 PTV C10 C10 C 0 1 Y N N 6.915 9.843 2.945 -2.962 -0.262 -0.003 C10 PTV 14 PTV C9 C9 C 0 1 Y N N 5.553 9.832 3.271 -4.441 -0.204 0.001 C9 PTV 15 PTV C5 C5 C 0 1 Y N N 5.128 9.792 4.608 -5.113 1.023 0.005 C5 PTV 16 PTV C6 C6 C 0 1 Y N N 3.758 9.696 4.882 -6.493 1.031 0.008 C6 PTV 17 PTV N12 N12 N 0 1 Y N N 2.871 9.649 3.890 -7.176 -0.098 0.007 N12 PTV 18 PTV C7 C7 C 0 1 Y N N 3.235 9.666 2.609 -6.583 -1.276 0.003 C7 PTV 19 PTV C8 C8 C 0 1 Y N N 4.584 9.774 2.264 -5.206 -1.375 -0.006 C8 PTV 20 PTV H1 H1 H 0 1 N N N 13.036 10.019 -0.165 5.870 1.843 -0.001 H1 PTV 21 PTV H2 H2 H 0 1 N N N 14.079 11.214 -2.117 7.746 0.123 0.004 H2 PTV 22 PTV H3 H3 H 0 1 N N N 13.955 13.773 -1.987 6.961 -2.283 0.011 H3 PTV 23 PTV H4 H4 H 0 1 N N N 11.309 9.470 1.493 1.849 -0.432 -0.893 H4 PTV 24 PTV H5 H5 H 0 1 N N N 12.728 9.682 2.573 1.849 -0.433 0.887 H5 PTV 25 PTV H7 H7 H 0 1 N N N 5.846 9.835 5.413 -4.560 1.951 0.006 H7 PTV 26 PTV H8 H8 H 0 1 N N N 3.418 9.660 5.906 -7.020 1.973 0.011 H8 PTV 27 PTV H9 H9 H 0 1 N N N 2.485 9.596 1.835 -7.182 -2.174 0.003 H9 PTV 28 PTV H10 H10 H 0 1 N N N 4.877 9.813 1.225 -4.727 -2.343 -0.009 H10 PTV 29 PTV H6 H6 H 0 1 N N N 6.935 9.630 0.872 -2.533 -2.300 -0.011 H6 PTV 30 # 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 PTV C2 C1 DOUB Y N 1 PTV C2 C3 SING Y N 2 PTV C1 S20 SING Y N 3 PTV C3 C15 DOUB Y N 4 PTV S20 C15 SING Y N 5 PTV C15 C14 SING N N 6 PTV N17 N18 SING Y N 7 PTV N17 C10 SING Y N 8 PTV N18 C19 DOUB Y N 9 PTV C14 C4 SING N N 10 PTV C14 O16 DOUB N N 11 PTV C8 C7 DOUB Y N 12 PTV C8 C9 SING Y N 13 PTV C4 S11 SING N N 14 PTV C7 N12 SING Y N 15 PTV C10 C9 SING N N 16 PTV C10 N13 DOUB Y N 17 PTV C19 S11 SING N N 18 PTV C19 N13 SING Y N 19 PTV C9 C5 DOUB Y N 20 PTV N12 C6 DOUB Y N 21 PTV C5 C6 SING Y N 22 PTV C3 H1 SING N N 23 PTV C2 H2 SING N N 24 PTV C1 H3 SING N N 25 PTV C4 H4 SING N N 26 PTV C4 H5 SING N N 27 PTV C5 H7 SING N N 28 PTV C6 H8 SING N N 29 PTV C7 H9 SING N N 30 PTV C8 H10 SING N N 31 PTV N17 H6 SING N N 32 # 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 PTV SMILES ACDLabs 12.01 "O=C(c1sccc1)CSc3nc(c2ccncc2)nn3" PTV InChI InChI 1.03 "InChI=1S/C13H10N4OS2/c18-10(11-2-1-7-19-11)8-20-13-15-12(16-17-13)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16,17)" PTV InChIKey InChI 1.03 PCHCUBVZNSWLHT-UHFFFAOYSA-N PTV SMILES_CANONICAL CACTVS 3.370 "O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3" PTV SMILES CACTVS 3.370 "O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3" PTV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3" PTV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3" # 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 PTV "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(thiophen-2-yl)ethanone" PTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-yl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PTV "Create component" 2012-12-27 PDBJ PTV "Modify name" 2013-01-07 PDBJ PTV "Initial release" 2013-05-01 RCSB #