data_68C # _chem_comp.id 68C _chem_comp.name "5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N5 O2 S2" _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 293.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68C _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 5I5X _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 68C C5 C1 C 0 1 Y N N -12.517 38.380 23.781 -2.662 1.138 -0.000 C5 68C 1 68C C7 C2 C 0 1 N N N -14.684 37.958 23.811 -4.976 1.278 -0.005 C7 68C 2 68C C15 C3 C 0 1 Y N N -6.510 38.529 22.262 3.298 0.149 0.000 C15 68C 3 68C C1 C4 C 0 1 N N N -10.219 36.410 21.567 -1.270 -2.349 0.002 C1 68C 4 68C C2 C5 C 0 1 Y N N -10.820 37.358 22.531 -1.455 -0.853 0.002 C2 68C 5 68C C3 C6 C 0 1 Y N N -10.132 38.317 23.257 -0.416 -0.003 0.001 C3 68C 6 68C S4 S1 S 0 1 Y N N -11.134 39.265 24.296 -0.982 1.659 0.005 S4 68C 7 68C N6 N1 N 0 1 N N N -13.729 38.690 24.289 -3.808 1.847 -0.001 N6 68C 8 68C N8 N2 N 0 1 N N N -14.521 36.954 22.882 -5.133 -0.069 -0.010 N8 68C 9 68C C9 C7 C 0 1 N N N -13.302 36.614 22.344 -4.056 -0.881 0.003 C9 68C 10 68C O10 O1 O 0 1 N N N -13.205 35.720 21.517 -4.186 -2.093 0.003 O10 68C 11 68C C11 C8 C 0 1 Y N N -12.209 37.417 22.850 -2.716 -0.260 0.002 C11 68C 12 68C C12 C9 C 0 1 N N N -8.673 38.687 23.335 0.993 -0.406 0.001 C12 68C 13 68C O13 O2 O 0 1 N N N -8.246 39.299 24.299 1.288 -1.587 0.002 O13 68C 14 68C N14 N3 N 0 1 N N N -7.862 38.274 22.322 1.962 0.531 0.000 N14 68C 15 68C N16 N4 N 0 1 Y N N -5.778 38.303 21.195 3.747 -1.073 -0.005 N16 68C 16 68C N17 N5 N 0 1 Y N N -4.480 38.660 21.442 4.998 -1.236 -0.004 N17 68C 17 68C C18 C10 C 0 1 Y N N -4.273 39.109 22.638 5.747 -0.181 0.001 C18 68C 18 68C S19 S2 S 0 1 Y N N -5.679 39.165 23.627 4.691 1.233 -0.001 S19 68C 19 68C H1 H1 H 0 1 N N N -15.685 38.149 24.168 -5.857 1.903 -0.005 H1 68C 20 68C H2 H2 H 0 1 N N N -10.217 36.859 20.563 -1.225 -2.710 -1.025 H2 68C 21 68C H3 H3 H 0 1 N N N -9.186 36.185 21.870 -0.342 -2.600 0.516 H3 68C 22 68C H4 H4 H 0 1 N N N -10.807 35.481 21.551 -2.108 -2.819 0.516 H4 68C 23 68C H5 H5 H 0 1 N N N -15.330 36.447 22.584 -6.025 -0.450 -0.013 H5 68C 24 68C H6 H6 H 0 1 N N N -8.274 37.753 21.575 1.726 1.472 -0.000 H6 68C 25 68C H7 H7 H 0 1 N N N -3.300 39.422 22.986 6.827 -0.168 0.002 H7 68C 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 68C N16 N17 SING Y N 1 68C N16 C15 DOUB Y N 2 68C N17 C18 DOUB Y N 3 68C O10 C9 DOUB N N 4 68C C1 C2 SING N N 5 68C C15 N14 SING N N 6 68C C15 S19 SING Y N 7 68C N14 C12 SING N N 8 68C C9 C11 SING N N 9 68C C9 N8 SING N N 10 68C C2 C11 SING Y N 11 68C C2 C3 DOUB Y N 12 68C C18 S19 SING Y N 13 68C C11 C5 DOUB Y N 14 68C N8 C7 SING N N 15 68C C3 C12 SING N N 16 68C C3 S4 SING Y N 17 68C C12 O13 DOUB N N 18 68C C5 N6 SING N N 19 68C C5 S4 SING Y N 20 68C C7 N6 DOUB N N 21 68C C7 H1 SING N N 22 68C C1 H2 SING N N 23 68C C1 H3 SING N N 24 68C C1 H4 SING N N 25 68C N8 H5 SING N N 26 68C N14 H6 SING N N 27 68C C18 H7 SING N N 28 # 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 68C SMILES ACDLabs 12.01 "c31N=CNC(c1c(C)c(C(=O)Nc2scnn2)s3)=O" 68C InChI InChI 1.03 "InChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)" 68C InChIKey InChI 1.03 CDWYKQOLMLZLKK-UHFFFAOYSA-N 68C SMILES_CANONICAL CACTVS 3.385 "Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3" 68C SMILES CACTVS 3.385 "Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3" 68C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c2c(sc1C(=O)Nc3nncs3)N=CNC2=O" 68C SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c2c(sc1C(=O)Nc3nncs3)N=CNC2=O" # 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 68C "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide" 68C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-methyl-4-oxidanylidene-~{N}-(1,3,4-thiadiazol-2-yl)-3~{H}-thieno[2,3-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 68C "Create component" 2016-02-16 EBI 68C "Initial release" 2016-03-23 RCSB #