data_QM2 # _chem_comp.id QM2 _chem_comp.name "2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-29 _chem_comp.pdbx_modified_date 2020-07-24 _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 342.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QM2 _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 6ZJF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QM2 N1 N1 N 0 1 Y N N 59.857 1.334 -4.498 -3.267 1.862 -0.041 N1 QM2 1 QM2 C2 C1 C 0 1 Y N N 60.924 1.484 -3.708 -2.645 0.689 -0.012 C2 QM2 2 QM2 C4 C2 C 0 1 Y N N 62.259 0.282 -5.281 -0.546 1.880 -0.001 C4 QM2 3 QM2 C5 C3 C 0 1 Y N N 63.603 -0.107 -5.503 0.843 1.707 0.023 C5 QM2 4 QM2 C6 C4 C 0 1 Y N N 64.495 0.267 -4.563 1.266 0.439 0.052 C6 QM2 5 QM2 O1 O1 O 0 1 N N N 57.611 4.327 -0.947 -5.844 -2.430 -0.009 O1 QM2 6 QM2 C C5 C 0 1 N N N 58.711 3.793 -1.074 -6.238 -1.288 -0.034 C QM2 7 QM2 O O2 O 0 1 N N N 59.714 3.969 -0.227 -7.555 -1.033 -0.059 O QM2 8 QM2 C1 C6 C 0 1 N N N 59.052 2.856 -2.213 -5.249 -0.150 -0.038 C1 QM2 9 QM2 S S1 S 0 1 N N N 60.801 2.414 -2.207 -3.566 -0.813 -0.001 S QM2 10 QM2 C16 C7 C 0 1 Y N N 60.052 0.642 -5.628 -2.582 2.992 -0.049 C16 QM2 11 QM2 N N2 N 0 1 Y N N 61.179 0.090 -6.087 -1.273 3.022 -0.031 N QM2 12 QM2 S1 S2 S 0 1 Y N N 63.724 1.109 -3.251 -0.097 -0.668 0.049 S1 QM2 13 QM2 C3 C8 C 0 1 Y N N 62.192 0.963 -4.063 -1.240 0.667 0.010 C3 QM2 14 QM2 C7 C9 C 0 1 Y N N 65.951 0.078 -4.554 2.686 0.025 0.081 C7 QM2 15 QM2 C15 C10 C 0 1 Y N N 66.716 0.456 -3.458 3.021 -1.329 0.109 C15 QM2 16 QM2 C14 C11 C 0 1 Y N N 68.082 0.198 -3.426 4.348 -1.708 0.136 C14 QM2 17 QM2 C10 C12 C 0 1 Y N N 68.717 -0.431 -4.485 5.344 -0.748 0.135 C10 QM2 18 QM2 C9 C13 C 0 1 Y N N 67.954 -0.790 -5.589 5.019 0.596 0.107 C9 QM2 19 QM2 C8 C14 C 0 1 Y N N 66.594 -0.549 -5.623 3.696 0.988 0.074 C8 QM2 20 QM2 C11 C15 C 0 1 N N N 70.200 -0.759 -4.418 6.791 -1.169 0.165 C11 QM2 21 QM2 C13 C16 C 0 1 N N N 70.854 -1.162 -3.119 7.841 -0.075 0.366 C13 QM2 22 QM2 C12 C17 C 0 1 N N N 71.178 0.154 -3.721 7.677 -0.736 -1.004 C12 QM2 23 QM2 H1 H1 H 0 1 N N N 63.897 -0.671 -6.376 1.527 2.543 0.019 H1 QM2 24 QM2 H2 H2 H 0 1 N N N 59.443 4.557 0.468 -8.150 -1.795 -0.055 H2 QM2 25 QM2 H3 H3 H 0 1 N N N 58.812 3.350 -3.166 -5.385 0.447 -0.940 H3 QM2 26 QM2 H4 H4 H 0 1 N N N 58.452 1.940 -2.114 -5.413 0.476 0.839 H4 QM2 27 QM2 H5 H5 H 0 1 N N N 59.181 0.513 -6.253 -3.122 3.927 -0.073 H5 QM2 28 QM2 H6 H6 H 0 1 N N N 66.246 0.955 -2.623 2.244 -2.079 0.110 H6 QM2 29 QM2 H7 H7 H 0 1 N N N 68.658 0.493 -2.561 4.608 -2.756 0.159 H7 QM2 30 QM2 H8 H8 H 0 1 N N N 68.431 -1.265 -6.434 5.802 1.340 0.107 H8 QM2 31 QM2 H9 H9 H 0 1 N N N 66.021 -0.849 -6.488 3.444 2.038 0.052 H9 QM2 32 QM2 H10 H10 H 0 1 N N N 70.597 -1.265 -5.310 6.988 -2.144 0.611 H10 QM2 33 QM2 H11 H11 H 0 1 N N N 70.257 -1.211 -2.196 7.486 0.949 0.477 H11 QM2 34 QM2 H12 H12 H 0 1 N N N 71.609 -1.962 -3.110 8.729 -0.330 0.945 H12 QM2 35 QM2 H13 H13 H 0 1 N N N 72.173 0.327 -4.157 8.458 -1.426 -1.327 H13 QM2 36 QM2 H14 H14 H 0 1 N N N 70.821 1.078 -3.244 7.214 -0.146 -1.795 H14 QM2 37 # # 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 QM2 N C16 DOUB Y N 1 QM2 N C4 SING Y N 2 QM2 C16 N1 SING Y N 3 QM2 C8 C9 DOUB Y N 4 QM2 C8 C7 SING Y N 5 QM2 C9 C10 SING Y N 6 QM2 C5 C4 SING Y N 7 QM2 C5 C6 DOUB Y N 8 QM2 C4 C3 DOUB Y N 9 QM2 C6 C7 SING N N 10 QM2 C6 S1 SING Y N 11 QM2 C7 C15 DOUB Y N 12 QM2 N1 C2 DOUB Y N 13 QM2 C10 C11 SING N N 14 QM2 C10 C14 DOUB Y N 15 QM2 C11 C12 SING N N 16 QM2 C11 C13 SING N N 17 QM2 C3 C2 SING Y N 18 QM2 C3 S1 SING Y N 19 QM2 C12 C13 SING N N 20 QM2 C2 S SING N N 21 QM2 C15 C14 SING Y N 22 QM2 C1 S SING N N 23 QM2 C1 C SING N N 24 QM2 C O1 DOUB N N 25 QM2 C O SING N N 26 QM2 C5 H1 SING N N 27 QM2 O H2 SING N N 28 QM2 C1 H3 SING N N 29 QM2 C1 H4 SING N N 30 QM2 C16 H5 SING N N 31 QM2 C15 H6 SING N N 32 QM2 C14 H7 SING N N 33 QM2 C9 H8 SING N N 34 QM2 C8 H9 SING N N 35 QM2 C11 H10 SING N N 36 QM2 C13 H11 SING N N 37 QM2 C13 H12 SING N N 38 QM2 C12 H13 SING N N 39 QM2 C12 H14 SING N N 40 # # 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 QM2 InChI InChI 1.03 "InChI=1S/C17H14N2O2S2/c20-15(21)8-22-17-16-13(18-9-19-17)7-14(23-16)12-5-3-11(4-6-12)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,20,21)" QM2 InChIKey InChI 1.03 RUYKWEJPYZQKSG-UHFFFAOYSA-N QM2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4" QM2 SMILES CACTVS 3.385 "OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4" QM2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc3c(s2)c(ncn3)SCC(=O)O)C4CC4" QM2 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc3c(s2)c(ncn3)SCC(=O)O)C4CC4" # _pdbx_chem_comp_identifier.comp_id QM2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic 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 QM2 "Create component" 2020-06-29 PDBE QM2 "Initial release" 2020-07-29 RCSB ##