data_6QK # _chem_comp.id 6QK _chem_comp.name "2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-24 _chem_comp.pdbx_modified_date 2017-02-03 _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 326.755 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QK _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 5K2O _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 6QK C11 C1 C 0 1 Y N N 70.670 -77.345 -13.769 -3.579 -0.192 -0.213 C11 6QK 1 6QK CL01 CL1 CL 0 0 N N N 65.315 -81.906 -14.632 3.920 -0.399 -1.379 CL01 6QK 2 6QK C02 C2 C 0 1 Y N N 66.312 -80.850 -15.595 3.023 -0.089 0.074 C02 6QK 3 6QK C03 C3 C 0 1 Y N N 67.691 -80.983 -15.562 1.810 0.607 0.014 C03 6QK 4 6QK C04 C4 C 0 1 N N N 68.341 -82.033 -14.688 1.289 1.078 -1.281 C04 6QK 5 6QK O05 O1 O 0 1 N N N 68.503 -81.804 -13.461 1.623 2.302 -1.736 O05 6QK 6 6QK O06 O2 O 0 1 N N N 68.718 -83.126 -15.182 0.559 0.363 -1.938 O06 6QK 7 6QK C07 C5 C 0 1 Y N N 68.485 -80.148 -16.326 1.092 0.852 1.196 C07 6QK 8 6QK S08 S1 S 0 1 N N N 70.245 -80.332 -16.267 -0.437 1.726 1.139 S08 6QK 9 6QK C09 C6 C 0 1 Y N N 70.930 -78.941 -15.417 -1.494 0.452 0.534 C09 6QK 10 6QK N10 N1 N 0 1 Y N N 70.215 -78.400 -14.453 -2.754 0.743 0.245 N10 6QK 11 6QK O12 O3 O 0 1 N N N 69.899 -76.777 -12.742 -4.867 0.113 -0.507 O12 6QK 12 6QK C13 C7 C 0 1 N N N 70.320 -75.488 -12.359 -5.277 1.466 -0.299 C13 6QK 13 6QK C14 C8 C 0 1 Y N N 71.940 -76.840 -14.112 -3.104 -1.486 -0.393 C14 6QK 14 6QK C15 C9 C 0 1 Y N N 72.658 -77.460 -15.150 -1.776 -1.754 -0.079 C15 6QK 15 6QK O16 O4 O 0 1 N N N 73.930 -76.992 -15.522 -1.270 -3.001 -0.240 O16 6QK 16 6QK C17 C10 C 0 1 N N N 74.314 -77.362 -16.829 0.103 -3.194 0.105 C17 6QK 17 6QK N18 N2 N 0 1 Y N N 72.123 -78.512 -15.779 -1.009 -0.771 0.380 N18 6QK 18 6QK C19 C11 C 0 1 Y N N 67.909 -79.176 -17.126 1.595 0.402 2.411 C19 6QK 19 6QK C20 C12 C 0 1 Y N N 66.530 -79.043 -17.161 2.792 -0.282 2.454 C20 6QK 20 6QK C21 C13 C 0 1 Y N N 65.731 -79.879 -16.395 3.501 -0.531 1.289 C21 6QK 21 6QK H1 H1 H 0 1 N N N 68.921 -82.552 -13.051 1.256 2.567 -2.590 H1 6QK 22 6QK H2 H2 H 0 1 N N N 69.670 -75.113 -11.555 -4.670 2.128 -0.918 H2 6QK 23 6QK H3 H3 H 0 1 N N N 71.359 -75.533 -12.000 -6.326 1.574 -0.572 H3 6QK 24 6QK H4 H4 H 0 1 N N N 70.260 -74.811 -13.224 -5.145 1.729 0.750 H4 6QK 25 6QK H5 H5 H 0 1 N N N 72.354 -75.992 -13.587 -3.750 -2.266 -0.768 H5 6QK 26 6QK H6 H6 H 0 1 N N N 75.315 -76.961 -17.045 0.251 -2.951 1.158 H6 6QK 27 6QK H7 H7 H 0 1 N N N 74.334 -78.459 -16.909 0.379 -4.233 -0.070 H7 6QK 28 6QK H8 H8 H 0 1 N N N 73.592 -76.955 -17.552 0.727 -2.543 -0.508 H8 6QK 29 6QK H9 H9 H 0 1 N N N 68.532 -78.524 -17.720 1.047 0.588 3.323 H9 6QK 30 6QK H10 H10 H 0 1 N N N 66.077 -78.287 -17.786 3.178 -0.629 3.401 H10 6QK 31 6QK H11 H11 H 0 1 N N N 64.657 -79.773 -16.422 4.437 -1.068 1.335 H11 6QK 32 # 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 6QK C20 C19 DOUB Y N 1 6QK C20 C21 SING Y N 2 6QK C19 C07 SING Y N 3 6QK C17 O16 SING N N 4 6QK C21 C02 DOUB Y N 5 6QK C07 S08 SING N N 6 6QK C07 C03 DOUB Y N 7 6QK S08 C09 SING N N 8 6QK N18 C09 DOUB Y N 9 6QK N18 C15 SING Y N 10 6QK C02 C03 SING Y N 11 6QK C02 CL01 SING N N 12 6QK C03 C04 SING N N 13 6QK O16 C15 SING N N 14 6QK C09 N10 SING Y N 15 6QK O06 C04 DOUB N N 16 6QK C15 C14 DOUB Y N 17 6QK C04 O05 SING N N 18 6QK N10 C11 DOUB Y N 19 6QK C14 C11 SING Y N 20 6QK C11 O12 SING N N 21 6QK O12 C13 SING N N 22 6QK O05 H1 SING N N 23 6QK C13 H2 SING N N 24 6QK C13 H3 SING N N 25 6QK C13 H4 SING N N 26 6QK C14 H5 SING N N 27 6QK C17 H6 SING N N 28 6QK C17 H7 SING N N 29 6QK C17 H8 SING N N 30 6QK C19 H9 SING N N 31 6QK C20 H10 SING N N 32 6QK C21 H11 SING N N 33 # 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 6QK InChI InChI 1.03 "InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)" 6QK InChIKey InChI 1.03 QEGVVEOAVNHRAA-UHFFFAOYSA-N 6QK SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1" 6QK SMILES CACTVS 3.385 "COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1" 6QK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC" 6QK SMILES "OpenEye OEToolkits" 2.0.5 "COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC" # 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 6QK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic 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 6QK "Create component" 2016-05-24 RCSB 6QK "Other modification" 2016-06-02 RCSB 6QK "Initial release" 2017-02-08 RCSB #