data_54X # _chem_comp.id 54X _chem_comp.name "5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 N2 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-24 _chem_comp.pdbx_modified_date 2016-01-29 _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 234.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54X _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 5CTU _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 54X O15 O1 O 0 1 N N N -7.225 3.896 -0.612 -0.217 2.158 -0.300 O15 54X 1 54X C3 C1 C 0 1 N N N -7.259 4.829 0.226 0.856 1.583 -0.211 C3 54X 2 54X N4 N1 N 0 1 N N N -8.259 5.748 0.258 2.007 2.276 -0.242 N4 54X 3 54X C5 C2 C 0 1 N N N -8.307 6.748 1.129 3.162 1.678 -0.148 C5 54X 4 54X N6 N2 N 0 1 N N N -7.385 6.945 2.105 3.278 0.348 -0.015 N6 54X 5 54X C1 C3 C 0 1 Y N N -6.339 6.054 2.193 2.165 -0.464 0.029 C1 54X 6 54X S7 S1 S 0 1 Y N N -5.077 6.124 3.350 2.010 -2.206 0.195 S7 54X 7 54X C8 C4 C 0 1 Y N N -4.264 4.692 2.769 0.259 -2.128 0.132 C8 54X 8 54X C9 C5 C 0 1 Y N N -4.932 4.190 1.643 -0.159 -0.868 -0.004 C9 54X 9 54X C2 C6 C 0 1 Y N N -6.182 4.944 1.231 0.913 0.117 -0.061 C2 54X 10 54X C10 C7 C 0 1 Y N N -4.451 2.933 1.011 -1.589 -0.503 -0.084 C10 54X 11 54X C14 C8 C 0 1 Y N N -3.175 2.348 1.035 -2.494 -1.074 -0.904 C14 54X 12 54X C13 C9 C 0 1 Y N N -3.192 1.084 0.414 -3.772 -0.562 -0.798 C13 54X 13 54X C12 C10 C 0 1 Y N N -4.450 0.659 -0.035 -3.917 0.418 0.097 C12 54X 14 54X S11 S2 S 0 1 Y N N -5.589 1.876 0.324 -2.375 0.741 0.880 S11 54X 15 54X H1 H1 H 0 1 N N N -9.128 7.446 1.057 4.060 2.277 -0.178 H1 54X 16 54X H2 H2 H 0 1 N N N -7.463 7.713 2.740 4.161 -0.050 0.051 H2 54X 17 54X H3 H3 H 0 1 N N N -3.379 4.258 3.211 -0.394 -2.986 0.195 H3 54X 18 54X H4 H4 H 0 1 N N N -2.299 2.805 1.471 -2.239 -1.870 -1.589 H4 54X 19 54X H5 H5 H 0 1 N N N -2.301 0.486 0.293 -4.594 -0.928 -1.396 H5 54X 20 54X H6 H6 H 0 1 N N N -4.662 -0.280 -0.525 -4.842 0.931 0.312 H6 54X 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 54X O15 C3 DOUB N N 1 54X C12 S11 SING Y N 2 54X C12 C13 DOUB Y N 3 54X C3 N4 SING N N 4 54X C3 C2 SING N N 5 54X N4 C5 DOUB N N 6 54X S11 C10 SING Y N 7 54X C13 C14 SING Y N 8 54X C10 C14 DOUB Y N 9 54X C10 C9 SING N N 10 54X C5 N6 SING N N 11 54X C2 C9 SING Y N 12 54X C2 C1 DOUB Y N 13 54X C9 C8 DOUB Y N 14 54X N6 C1 SING N N 15 54X C1 S7 SING Y N 16 54X C8 S7 SING Y N 17 54X C5 H1 SING N N 18 54X N6 H2 SING N N 19 54X C8 H3 SING N N 20 54X C14 H4 SING N N 21 54X C13 H5 SING N N 22 54X C12 H6 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 54X SMILES ACDLabs 12.01 "O=C1N=CNc2scc(c12)c3cccs3" 54X InChI InChI 1.03 "InChI=1S/C10H6N2OS2/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)" 54X InChIKey InChI 1.03 LFUBTAOTPHKKOS-UHFFFAOYSA-N 54X SMILES_CANONICAL CACTVS 3.385 "O=C1N=CNc2scc(c3sccc3)c12" 54X SMILES CACTVS 3.385 "O=C1N=CNc2scc(c3sccc3)c12" 54X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(sc1)c2csc3c2C(=O)N=CN3" 54X SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(sc1)c2csc3c2C(=O)N=CN3" # 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 54X "SYSTEMATIC NAME" ACDLabs 12.01 "5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one" 54X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-thiophen-2-yl-1H-thieno[2,3-d]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 54X "Create component" 2015-07-24 RCSB 54X "Initial release" 2016-02-03 RCSB #