data_68A # _chem_comp.id 68A _chem_comp.name "3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-16 _chem_comp.pdbx_modified_date 2016-03-18 _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 224.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68A _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 5I5V _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 68A C5 C1 C 0 1 Y N N -13.145 38.321 23.831 -0.548 1.208 -0.000 C5 68A 1 68A C7 C2 C 0 1 N N N -15.313 37.951 23.748 -2.863 1.332 -0.001 C7 68A 2 68A C10 C3 C 0 1 N N N -13.893 36.572 22.345 -1.929 -0.821 0.004 C10 68A 3 68A C13 C4 C 0 1 N N N -9.224 38.401 23.474 3.116 -0.311 -0.002 C13 68A 4 68A C1 C5 C 0 1 N N N -10.814 36.272 21.731 0.866 -2.270 0.002 C1 68A 5 68A C2 C6 C 0 1 Y N N -11.417 37.239 22.668 0.672 -0.775 0.001 C2 68A 6 68A C3 C7 C 0 1 Y N N -10.700 38.162 23.416 1.705 0.082 -0.001 C3 68A 7 68A S4 S1 S 0 1 Y N N -11.739 39.132 24.394 1.129 1.740 0.003 S4 68A 8 68A N6 N1 N 0 1 N N N -14.368 38.666 24.276 -1.699 1.909 0.001 N6 68A 9 68A N8 N2 N 0 1 N N N -15.138 36.938 22.818 -3.011 -0.015 -0.005 N8 68A 10 68A C9 C8 C 0 1 N N N -16.307 36.252 22.325 -4.354 -0.600 -0.003 C9 68A 11 68A O11 O1 O 0 1 N N N -13.787 35.673 21.520 -2.051 -2.033 0.001 O11 68A 12 68A C12 C9 C 0 1 Y N N -12.819 37.342 22.915 -0.593 -0.190 0.002 C12 68A 13 68A O14 O2 O 0 1 N N N -8.753 38.817 24.559 4.079 0.633 -0.004 O14 68A 14 68A O15 O3 O 0 1 N N N -8.549 38.159 22.446 3.419 -1.489 -0.001 O15 68A 15 68A H1 H1 H 0 1 N N N -16.325 38.164 24.060 -3.748 1.951 0.000 H1 68A 16 68A H2 H2 H 0 1 N N N -10.750 36.722 20.729 0.912 -2.631 -1.025 H2 68A 17 68A H3 H3 H 0 1 N N N -9.805 36.005 22.078 1.797 -2.514 0.515 H3 68A 18 68A H4 H4 H 0 1 N N N -11.438 35.367 21.687 0.032 -2.744 0.518 H4 68A 19 68A H5 H5 H 0 1 N N N -17.206 36.667 22.804 -4.690 -0.736 1.025 H5 68A 20 68A H6 H6 H 0 1 N N N -16.378 36.385 21.235 -5.042 0.067 -0.524 H6 68A 21 68A H7 H7 H 0 1 N N N -16.229 35.180 22.559 -4.331 -1.566 -0.508 H7 68A 22 68A H8 H8 H 0 1 N N N -7.812 38.918 24.478 4.996 0.325 -0.004 H8 68A 23 # 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 68A O11 C10 DOUB N N 1 68A C1 C2 SING N N 2 68A C9 N8 SING N N 3 68A C10 N8 SING N N 4 68A C10 C12 SING N N 5 68A O15 C13 DOUB N N 6 68A C2 C12 SING Y N 7 68A C2 C3 DOUB Y N 8 68A N8 C7 SING N N 9 68A C12 C5 DOUB Y N 10 68A C3 C13 SING N N 11 68A C3 S4 SING Y N 12 68A C13 O14 SING N N 13 68A C7 N6 DOUB N N 14 68A C5 N6 SING N N 15 68A C5 S4 SING Y N 16 68A C7 H1 SING N N 17 68A C1 H2 SING N N 18 68A C1 H3 SING N N 19 68A C1 H4 SING N N 20 68A C9 H5 SING N N 21 68A C9 H6 SING N N 22 68A C9 H7 SING N N 23 68A O14 H8 SING N N 24 # 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 68A SMILES ACDLabs 12.01 "c21N=CN(C(c1c(C)c(C(O)=O)s2)=O)C" 68A InChI InChI 1.03 "InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)" 68A InChIKey InChI 1.03 UXEKRAQXZUUDCB-UHFFFAOYSA-N 68A SMILES_CANONICAL CACTVS 3.385 "CN1C=Nc2sc(C(O)=O)c(C)c2C1=O" 68A SMILES CACTVS 3.385 "CN1C=Nc2sc(C(O)=O)c(C)c2C1=O" 68A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(sc1C(=O)O)N=CN(C2=O)C" 68A SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(sc1C(=O)O)N=CN(C2=O)C" # 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 68A "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid" 68A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3,5-dimethyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 68A "Create component" 2016-02-16 EBI 68A "Initial release" 2016-03-23 RCSB #