data_FDR # _chem_comp.id FDR _chem_comp.name "2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2011-06-29 _chem_comp.pdbx_modified_date 2011-07-15 _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 206.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDR _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 3SMJ _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 FDR CAA CAA C 0 1 N N N 20.235 -10.185 -16.217 4.273 0.520 -0.071 CAA FDR 1 FDR OAB OAB O 0 1 N N N 21.420 -6.319 -13.705 0.747 -2.587 0.054 OAB FDR 2 FDR CAC CAC C 0 1 N N N 22.352 -7.259 -9.015 -3.676 -0.898 -0.326 CAC FDR 3 FDR CAD CAD C 0 1 N N N 22.630 -8.771 -9.109 -3.437 0.565 0.096 CAD FDR 4 FDR CAE CAE C 0 1 N N N 22.297 -6.833 -10.512 -2.355 -1.565 0.105 CAE FDR 5 FDR NAF NAF N 0 1 N N N 20.941 -10.396 -13.876 1.942 1.173 -0.030 NAF FDR 6 FDR NAG NAG N 0 1 N N N 20.837 -8.217 -14.840 2.414 -1.103 -0.006 NAG FDR 7 FDR SAH SAH S 0 1 Y N N 21.830 -10.618 -11.293 -0.749 2.055 0.016 SAH FDR 8 FDR CAI CAI C 0 1 N N N 20.673 -9.588 -14.916 2.802 0.198 -0.033 CAI FDR 9 FDR CAJ CAJ C 0 1 Y N N 22.175 -9.198 -10.462 -1.921 0.739 0.061 CAJ FDR 10 FDR CAK CAK C 0 1 Y N N 21.987 -8.068 -11.300 -1.317 -0.444 0.066 CAK FDR 11 FDR CAL CAL C 0 1 N N N 21.264 -7.576 -13.734 1.104 -1.422 0.028 CAL FDR 12 FDR CAM CAM C 0 1 Y N N 21.362 -9.793 -12.766 0.610 0.941 0.004 CAM FDR 13 FDR CAN CAN C 0 1 Y N N 21.548 -8.405 -12.605 0.144 -0.363 0.034 CAN FDR 14 FDR HAA HAA H 0 1 N N N 20.194 -11.280 -16.123 4.408 1.602 -0.092 HAA FDR 15 FDR HAAA HAAA H 0 0 N N N 19.238 -9.802 -16.479 4.758 0.111 0.815 HAAA FDR 16 FDR HAAB HAAB H 0 0 N N N 20.952 -9.911 -17.005 4.718 0.082 -0.965 HAAB FDR 17 FDR HAC HAC H 0 1 N N N 23.146 -6.730 -8.467 -4.523 -1.326 0.210 HAC FDR 18 FDR HACA HACA H 0 0 N N N 21.407 -7.048 -8.494 -3.819 -0.975 -1.404 HACA FDR 19 FDR HAD HAD H 0 1 N N N 23.703 -8.974 -8.981 -3.913 1.246 -0.610 HAD FDR 20 FDR HADA HADA H 0 0 N N N 22.078 -9.314 -8.327 -3.817 0.737 1.103 HADA FDR 21 FDR HAE HAE H 0 1 N N N 21.516 -6.074 -10.666 -2.444 -1.965 1.115 HAE FDR 22 FDR HAEA HAEA H 0 0 N N N 23.263 -6.410 -10.826 -2.085 -2.358 -0.593 HAEA FDR 23 FDR HNAG HNAG H 0 0 N N N 20.627 -7.671 -15.651 3.082 -1.806 -0.010 HNAG FDR 24 # 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 FDR CAA CAI SING N N 1 FDR CAA HAA SING N N 2 FDR CAA HAAA SING N N 3 FDR CAA HAAB SING N N 4 FDR CAL OAB DOUB N N 5 FDR CAE CAC SING N N 6 FDR CAD CAC SING N N 7 FDR CAC HAC SING N N 8 FDR CAC HACA SING N N 9 FDR CAJ CAD SING N N 10 FDR CAD HAD SING N N 11 FDR CAD HADA SING N N 12 FDR CAK CAE SING N N 13 FDR CAE HAE SING N N 14 FDR CAE HAEA SING N N 15 FDR CAI NAF DOUB N N 16 FDR NAF CAM SING N N 17 FDR CAI NAG SING N N 18 FDR NAG CAL SING N N 19 FDR NAG HNAG SING N N 20 FDR CAM SAH SING Y N 21 FDR SAH CAJ SING Y N 22 FDR CAK CAJ DOUB Y N 23 FDR CAN CAK SING Y N 24 FDR CAL CAN SING N N 25 FDR CAM CAN DOUB Y 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 FDR SMILES ACDLabs 12.01 "O=C1c2c3c(sc2N=C(N1)C)CCC3" FDR InChI InChI 1.03 "InChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)" FDR InChIKey InChI 1.03 SSAMSKJKRMKXFV-UHFFFAOYSA-N FDR SMILES_CANONICAL CACTVS 3.370 "CC1=Nc2sc3CCCc3c2C(=O)N1" FDR SMILES CACTVS 3.370 "CC1=Nc2sc3CCCc3c2C(=O)N1" FDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1=Nc2c(c3c(s2)CCC3)C(=O)N1" FDR SMILES "OpenEye OEToolkits" 1.7.2 "CC1=Nc2c(c3c(s2)CCC3)C(=O)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 FDR "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]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 FDR "Create component" 2011-06-29 RCSB #