data_8MW # _chem_comp.id 8MW _chem_comp.name "2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _chem_comp.pdbx_modified_date 2018-02-23 _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 248.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MW _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 5N4V _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 8MW C4 C1 C 0 1 Y N N 92.058 86.113 -2.841 -2.574 0.195 -0.136 C4 8MW 1 8MW C5 C2 C 0 1 Y N N 90.654 86.843 -4.440 -0.410 -0.594 -0.079 C5 8MW 2 8MW C6 C3 C 0 1 Y N N 88.576 87.585 -5.587 2.099 -0.384 0.006 C6 8MW 3 8MW N1 N1 N 0 1 Y N N 91.910 86.549 -4.103 -1.728 -0.809 -0.127 N1 8MW 4 8MW C7 C4 C 0 1 N N N 87.603 88.129 -6.620 3.558 -0.547 0.050 C7 8MW 5 8MW C8 C5 C 0 1 N N N 93.441 85.772 -2.381 -4.052 -0.097 -0.190 C8 8MW 6 8MW C9 C6 C 0 1 N N N 94.580 86.684 -2.740 -4.649 -0.930 0.946 C9 8MW 7 8MW C10 C7 C 0 1 N N N 94.471 85.366 -3.396 -4.476 -1.545 -0.444 C10 8MW 8 8MW C11 C8 C 0 1 N N N 88.775 85.989 -1.283 -0.460 3.207 -0.002 C11 8MW 9 8MW O1 O1 O 0 1 N N N 88.139 88.661 -7.610 4.278 0.432 0.093 O1 8MW 10 8MW O O2 O 0 1 N N N 86.365 88.022 -6.414 4.099 -1.782 0.044 O 8MW 11 8MW C1 C9 C 0 1 Y N N 88.326 87.193 -4.296 1.466 0.795 0.009 C1 8MW 12 8MW C C10 C 0 1 N N N 86.974 87.300 -3.650 2.207 2.106 0.057 C 8MW 13 8MW S S1 S 0 1 Y N N 90.258 87.445 -6.029 0.949 -1.708 -0.057 S 8MW 14 8MW C2 C11 C 0 1 Y N N 89.523 86.745 -3.621 0.067 0.727 -0.038 C2 8MW 15 8MW N N2 N 0 1 Y N N 91.071 85.945 -1.959 -2.172 1.453 -0.093 N 8MW 16 8MW C3 C12 C 0 1 Y N N 89.822 86.242 -2.325 -0.894 1.764 -0.044 C3 8MW 17 8MW H1 H1 H 0 1 N N N 93.514 85.278 -1.401 -4.672 0.691 -0.616 H1 8MW 18 8MW H2 H2 H 0 1 N N N 95.384 86.870 -2.013 -3.974 -1.266 1.733 H2 8MW 19 8MW H3 H3 H 0 1 N N N 94.388 87.601 -3.316 -5.662 -0.688 1.268 H3 8MW 20 8MW H4 H4 H 0 1 N N N 94.198 85.304 -4.460 -5.376 -1.709 -1.038 H4 8MW 21 8MW H5 H5 H 0 1 N N N 95.194 84.573 -3.156 -3.687 -2.286 -0.572 H5 8MW 22 8MW H6 H6 H 0 1 N N N 89.250 85.590 -0.375 -0.053 3.493 -0.971 H6 8MW 23 8MW H7 H7 H 0 1 N N N 88.261 86.931 -1.044 -1.318 3.838 0.232 H7 8MW 24 8MW H8 H8 H 0 1 N N N 88.046 85.260 -1.666 0.304 3.334 0.765 H8 8MW 25 8MW H9 H9 H 0 1 N N N 85.888 88.413 -7.137 5.064 -1.839 0.074 H9 8MW 26 8MW H10 H10 H 0 1 N N N 86.421 86.361 -3.799 2.303 2.507 -0.952 H10 8MW 27 8MW H11 H11 H 0 1 N N N 87.096 87.487 -2.573 1.655 2.812 0.677 H11 8MW 28 8MW H12 H12 H 0 1 N N N 86.415 88.131 -4.105 3.198 1.948 0.482 H12 8MW 29 # 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 8MW O1 C7 DOUB N N 1 8MW C7 O SING N N 2 8MW C7 C6 SING N N 3 8MW S C6 SING Y N 4 8MW S C5 SING Y N 5 8MW C6 C1 DOUB Y N 6 8MW C5 N1 DOUB Y N 7 8MW C5 C2 SING Y N 8 8MW C1 C SING N N 9 8MW C1 C2 SING Y N 10 8MW N1 C4 SING Y N 11 8MW C2 C3 DOUB Y N 12 8MW C10 C9 SING N N 13 8MW C10 C8 SING N N 14 8MW C4 C8 SING N N 15 8MW C4 N DOUB Y N 16 8MW C9 C8 SING N N 17 8MW C3 N SING Y N 18 8MW C3 C11 SING N N 19 8MW C8 H1 SING N N 20 8MW C9 H2 SING N N 21 8MW C9 H3 SING N N 22 8MW C10 H4 SING N N 23 8MW C10 H5 SING N N 24 8MW C11 H6 SING N N 25 8MW C11 H7 SING N N 26 8MW C11 H8 SING N N 27 8MW O H9 SING N N 28 8MW C H10 SING N N 29 8MW C H11 SING N N 30 8MW C H12 SING N N 31 # 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 8MW InChI InChI 1.03 "InChI=1S/C12H12N2O2S/c1-5-8-6(2)13-10(7-3-4-7)14-11(8)17-9(5)12(15)16/h7H,3-4H2,1-2H3,(H,15,16)" 8MW InChIKey InChI 1.03 SQXQFDZJONADBV-UHFFFAOYSA-N 8MW SMILES_CANONICAL CACTVS 3.385 "Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3" 8MW SMILES CACTVS 3.385 "Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3" 8MW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2sc1C(=O)O)C3CC3)C" 8MW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2sc1C(=O)O)C3CC3)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 8MW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclopropyl-4,5-dimethyl-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 8MW "Create component" 2017-02-13 EBI 8MW "Initial release" 2018-02-28 RCSB #