data_IQX # _chem_comp.id IQX _chem_comp.name "N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 F N5 O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-fluoro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 441.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQX _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 3LU8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 IQX N1 N1 N 0 1 Y N N -12.704 -13.207 10.843 -0.547 -2.947 -1.681 N1 IQX 1 IQX C2 C2 C 0 1 Y N N -11.970 -12.144 11.319 -1.570 -2.720 -0.880 C2 IQX 2 IQX C3 C3 C 0 1 Y N N -13.626 -13.026 9.839 0.620 -2.361 -1.504 C3 IQX 3 IQX C4 C4 C 0 1 Y N N -12.159 -10.881 10.797 -1.455 -1.843 0.197 C4 IQX 4 IQX C5 C5 C 0 1 Y N N -13.827 -11.775 9.287 0.818 -1.470 -0.450 C5 IQX 5 IQX C6 C6 C 0 1 Y N N -13.093 -10.700 9.772 -0.244 -1.203 0.422 C6 IQX 6 IQX C7 C7 C 0 1 Y N N -14.851 -11.665 8.212 2.131 -0.817 -0.256 C7 IQX 7 IQX C8 C8 C 0 1 Y N N -14.951 -12.432 7.063 3.332 -1.430 -0.270 C8 IQX 8 IQX N9 N9 N 0 1 Y N N -16.012 -12.091 6.298 4.353 -0.624 -0.073 N9 IQX 9 IQX C10 C10 C 0 1 Y N N -16.734 -11.088 6.828 4.088 0.633 0.107 C10 IQX 10 IQX S11 S11 S 0 1 Y N N -16.075 -10.626 8.203 2.402 0.900 0.027 S11 IQX 11 IQX C12 C12 C 0 1 N N N -13.995 -13.532 6.669 3.491 -2.912 -0.492 C12 IQX 12 IQX N13 N13 N 0 1 N N N -17.890 -10.559 6.206 5.039 1.620 0.329 N13 IQX 13 IQX C14 C14 C 0 1 N N N -19.202 -10.876 6.514 6.347 1.300 0.368 C14 IQX 14 IQX C15 C15 C 0 1 N N N -20.366 -10.263 5.772 7.379 2.372 0.608 C15 IQX 15 IQX O16 O16 O 0 1 N N N -19.426 -11.667 7.404 6.694 0.149 0.209 O16 IQX 16 IQX N17 N17 N 0 1 N N N -11.347 -9.856 11.344 -2.547 -1.610 1.040 N17 IQX 17 IQX S18 S18 S 0 1 N N N -11.257 -8.305 10.849 -2.781 -0.107 1.694 S18 IQX 18 IQX O19 O19 O 0 1 N N N -10.944 -7.456 11.956 -3.974 -0.185 2.463 O19 IQX 19 IQX O20 O20 O 0 1 N N N -12.528 -7.905 10.303 -1.531 0.294 2.238 O20 IQX 20 IQX C21 C21 C 0 1 Y N N -9.990 -8.225 9.630 -3.120 0.995 0.362 C21 IQX 21 IQX C22 C22 C 0 1 Y N N -9.905 -7.413 8.500 -4.327 1.280 -0.136 C22 IQX 22 IQX S23 S23 S 0 1 Y N N -8.677 -9.141 9.646 -1.927 1.922 -0.545 S23 IQX 23 IQX C24 C24 C 0 1 Y N N -8.003 -8.563 8.308 -3.170 2.595 -1.508 C24 IQX 24 IQX N25 N25 N 0 1 Y N N -8.787 -7.616 7.771 -4.318 2.138 -1.136 N25 IQX 25 IQX C26 C26 C 0 1 N N N -10.901 -6.386 8.051 -5.595 0.670 0.403 C26 IQX 26 IQX C27 C27 C 0 1 N N N -6.686 -9.001 7.717 -2.956 3.582 -2.626 C27 IQX 27 IQX F28 F28 F 0 1 N N N -11.086 -12.340 12.290 -2.746 -3.346 -1.106 F28 IQX 28 IQX H3 H3 H 0 1 N N N -14.198 -13.868 9.479 1.433 -2.574 -2.183 H3 IQX 29 IQX H6 H6 H 0 1 N N N -13.245 -9.716 9.354 -0.124 -0.518 1.248 H6 IQX 30 IQX H12 H12 H 0 1 N N N -14.311 -13.966 5.709 3.505 -3.120 -1.562 H12 IQX 31 IQX H12A H12A H 0 0 N N N -12.981 -13.118 6.568 4.426 -3.249 -0.045 H12A IQX 32 IQX H12B H12B H 0 0 N N N -13.996 -14.314 7.443 2.657 -3.441 -0.031 H12B IQX 33 IQX H15 H15 H 0 1 N N N -21.309 -10.655 6.180 6.881 3.335 0.726 H15 IQX 34 IQX H15A H15A H 0 0 N N N -20.341 -9.170 5.891 7.940 2.140 1.513 H15A IQX 35 IQX H15B H15B H 0 0 N N N -20.295 -10.518 4.704 8.060 2.417 -0.242 H15B IQX 36 IQX HN17 HN17 H 0 0 N N N -11.650 -9.789 12.295 -3.166 -2.328 1.242 HN17 IQX 37 IQX H26 H26 H 0 1 N N N -10.548 -5.913 7.123 -5.992 1.300 1.199 H26 IQX 38 IQX H26A H26A H 0 0 N N N -11.871 -6.871 7.868 -6.330 0.591 -0.399 H26A IQX 39 IQX H26B H26B H 0 0 N N N -11.015 -5.620 8.832 -5.381 -0.323 0.798 H26B IQX 40 IQX H27 H27 H 0 1 N N N -6.245 -9.788 8.346 -2.807 3.044 -3.563 H27 IQX 41 IQX H27A H27A H 0 0 N N N -6.852 -9.392 6.702 -3.829 4.228 -2.713 H27A IQX 42 IQX H27B H27B H 0 0 N N N -6.001 -8.142 7.671 -2.076 4.188 -2.412 H27B IQX 43 IQX HN13 HN13 H 0 0 N N N -17.745 -9.893 5.474 4.761 2.541 0.455 HN13 IQX 44 # # 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 IQX N1 C2 DOUB Y N 1 IQX N1 C3 SING Y N 2 IQX C2 C4 SING Y N 3 IQX C2 F28 SING N N 4 IQX C3 C5 DOUB Y N 5 IQX C4 C6 DOUB Y N 6 IQX C4 N17 SING N N 7 IQX C5 C6 SING Y N 8 IQX C5 C7 SING Y N 9 IQX C7 C8 DOUB Y N 10 IQX C7 S11 SING Y N 11 IQX C8 N9 SING Y N 12 IQX C8 C12 SING N N 13 IQX N9 C10 DOUB Y N 14 IQX C10 S11 SING Y N 15 IQX C10 N13 SING N N 16 IQX N13 C14 SING N N 17 IQX C14 C15 SING N N 18 IQX C14 O16 DOUB N N 19 IQX N17 S18 SING N N 20 IQX S18 O19 DOUB N N 21 IQX S18 O20 DOUB N N 22 IQX S18 C21 SING N N 23 IQX C21 C22 DOUB Y N 24 IQX C21 S23 SING Y N 25 IQX C22 N25 SING Y N 26 IQX C22 C26 SING N N 27 IQX S23 C24 SING Y N 28 IQX C24 N25 DOUB Y N 29 IQX C24 C27 SING N N 30 IQX C3 H3 SING N N 31 IQX C6 H6 SING N N 32 IQX N13 HN13 SING N N 33 IQX C12 H12 SING N N 34 IQX C12 H12A SING N N 35 IQX C12 H12B SING N N 36 IQX C15 H15 SING N N 37 IQX C15 H15A SING N N 38 IQX C15 H15B SING N N 39 IQX N17 HN17 SING N N 40 IQX C26 H26 SING N N 41 IQX C26 H26A SING N N 42 IQX C26 H26B SING N N 43 IQX C27 H27 SING N N 44 IQX C27 H27A SING N N 45 IQX C27 H27B SING N N 46 # # 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 IQX SMILES ACDLabs 12.01 "O=S(=O)(c1sc(nc1C)C)Nc3cc(c2sc(nc2C)NC(=O)C)cnc3F" IQX SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O)c3sc(C)nc3C)c2" IQX SMILES CACTVS 3.370 "CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O)c3sc(C)nc3C)c2" IQX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(sc(n1)NC(=O)C)c2cc(c(nc2)F)NS(=O)(=O)c3c(nc(s3)C)C" IQX SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(sc(n1)NC(=O)C)c2cc(c(nc2)F)NS(=O)(=O)c3c(nc(s3)C)C" IQX InChI InChI 1.03 "InChI=1S/C16H16FN5O3S3/c1-7-13(27-16(20-7)21-9(3)23)11-5-12(14(17)18-6-11)22-28(24,25)15-8(2)19-10(4)26-15/h5-6,22H,1-4H3,(H,20,21,23)" IQX InChIKey InChI 1.03 IGQXOMRFMBZFBD-UHFFFAOYSA-N # # 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 IQX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide" IQX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[5-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-6-fluoro-pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IQX "Create component" 2010-04-13 PDBJ IQX "Modify aromatic_flag" 2011-06-04 RCSB IQX "Modify descriptor" 2011-06-04 RCSB IQX "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IQX _pdbx_chem_comp_synonyms.name "N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-fluoro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##