data_HRW # _chem_comp.id HRW _chem_comp.name "2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F3 N4 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-05 _chem_comp.pdbx_modified_date 2015-09-25 _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 438.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRW _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 4UVD _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 HRW F2 F2 F 0 1 N N N 52.955 57.886 2.342 -7.591 -1.085 -2.263 F2 HRW 1 HRW C17 C17 C 0 1 N N N 53.065 57.615 3.633 -7.062 -0.082 -1.443 C17 HRW 2 HRW F F F 0 1 N N N 51.884 57.091 4.006 -6.461 0.901 -2.236 F HRW 3 HRW F1 F1 F 0 1 N N N 53.946 56.641 3.785 -8.090 0.493 -0.688 F1 HRW 4 HRW C15 C15 C 0 1 Y N N 53.414 58.817 4.443 -6.033 -0.680 -0.518 C15 HRW 5 HRW C14 C14 C 0 1 Y N N 53.376 60.086 3.884 -5.752 -2.032 -0.578 C14 HRW 6 HRW C13 C13 C 0 1 Y N N 53.682 61.192 4.651 -4.808 -2.580 0.270 C13 HRW 7 HRW C12 C12 C 0 1 Y N N 54.027 61.036 5.984 -4.146 -1.776 1.178 C12 HRW 8 HRW C16 C16 C 0 1 Y N N 53.771 58.669 5.776 -5.367 0.125 0.387 C16 HRW 9 HRW C11 C11 C 0 1 Y N N 54.093 59.775 6.558 -4.426 -0.424 1.238 C11 HRW 10 HRW C10 C10 C 0 1 N N N 54.439 59.599 8.020 -3.704 0.452 2.229 C10 HRW 11 HRW C9 C9 C 0 1 N N N 53.695 58.455 8.599 -2.450 0.998 1.596 C9 HRW 12 HRW C8 C8 C 0 1 N N N 52.450 58.108 8.202 -2.299 2.169 0.990 C8 HRW 13 HRW N3 N3 N 0 1 N N N 51.890 57.007 8.782 -1.065 2.447 0.492 N3 HRW 14 HRW S1 S1 S 0 1 N N N 54.246 57.326 9.792 -0.862 0.214 1.512 S1 HRW 15 HRW C7 C7 C 0 1 N N N 52.726 56.498 9.637 -0.107 1.507 0.661 C7 HRW 16 HRW N2 N2 N 0 1 N N N 52.379 55.368 10.341 1.164 1.570 0.255 N2 HRW 17 HRW C6 C6 C 0 1 N N N 53.135 54.834 11.350 1.988 0.559 0.497 C6 HRW 18 HRW O O O 0 1 N N N 54.135 55.362 11.833 1.587 -0.425 1.088 O HRW 19 HRW C5 C5 C 0 1 N N N 52.583 53.511 11.833 3.422 0.631 0.039 C5 HRW 20 HRW S S S 0 1 N N N 53.740 52.738 12.975 4.284 -0.889 0.514 S HRW 21 HRW C4 C4 C 0 1 Y N N 54.958 52.116 11.880 5.889 -0.544 -0.126 C4 HRW 22 HRW N N N 0 1 Y N N 54.788 52.399 10.582 6.851 -1.443 0.022 N HRW 23 HRW C3 C3 C 0 1 Y N N 55.739 51.930 9.755 8.067 -1.215 -0.447 C3 HRW 24 HRW C18 C18 C 0 1 N N N 55.567 52.237 8.298 9.155 -2.243 -0.276 C18 HRW 25 HRW C2 C2 C 0 1 Y N N 56.823 51.214 10.235 8.327 -0.019 -1.098 C2 HRW 26 HRW N1 N1 N 0 1 Y N N 55.979 51.451 12.445 6.103 0.607 -0.748 N1 HRW 27 HRW C1 C1 C 0 1 Y N N 56.918 50.994 11.595 7.298 0.899 -1.235 C1 HRW 28 HRW C C C 0 1 N N N 58.040 50.205 12.196 7.536 2.213 -1.935 C HRW 29 HRW H14 H14 H 0 1 N N N 53.106 60.209 2.846 -6.270 -2.660 -1.288 H14 HRW 30 HRW H16 H16 H 0 1 N N N 53.799 57.682 6.213 -5.584 1.182 0.431 H16 HRW 31 HRW H13 H13 H 0 1 N N N 53.653 62.179 4.212 -4.589 -3.636 0.223 H13 HRW 32 HRW H12 H12 H 0 1 N N N 54.247 61.907 6.583 -3.409 -2.204 1.842 H12 HRW 33 HRW H101 H101 H 0 0 N N N 55.519 59.413 8.116 -4.352 1.279 2.523 H101 HRW 34 HRW H102 H102 H 0 0 N N N 54.175 60.516 8.567 -3.442 -0.134 3.109 H102 HRW 35 HRW H8 H8 H 0 1 N N N 51.919 58.680 7.455 -3.117 2.867 0.896 H8 HRW 36 HRW H3 H3 H 0 1 N N N 50.979 56.648 8.581 -0.880 3.283 0.036 H3 HRW 37 HRW H51C H51C H 0 0 N N N 51.625 53.682 12.346 3.453 0.742 -1.045 H51C HRW 38 HRW H52C H52C H 0 0 N N N 52.424 52.847 10.971 3.911 1.486 0.506 H52C HRW 39 HRW H181 H181 H 0 0 N N N 54.647 52.822 8.152 9.153 -2.920 -1.130 H181 HRW 40 HRW H182 H182 H 0 0 N N N 56.431 52.818 7.941 10.121 -1.742 -0.212 H182 HRW 41 HRW H183 H183 H 0 0 N N N 55.498 51.297 7.731 8.979 -2.810 0.638 H183 HRW 42 HRW H2 H2 H 0 1 N N N 57.577 50.836 9.561 9.311 0.193 -1.490 H2 HRW 43 HRW HC1 HC1 H 0 1 N N N 57.896 50.131 13.284 7.329 2.100 -2.999 HC1 HRW 44 HRW HC2 HC2 H 0 1 N N N 58.054 49.196 11.759 6.876 2.973 -1.515 HC2 HRW 45 HRW HC3 HC3 H 0 1 N N N 58.995 50.708 11.986 8.573 2.515 -1.796 HC3 HRW 46 # 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 HRW F2 C17 SING N N 1 HRW C17 F SING N N 2 HRW C17 F1 SING N N 3 HRW C17 C15 SING N N 4 HRW C15 C14 SING Y N 5 HRW C15 C16 DOUB Y N 6 HRW C14 C13 DOUB Y N 7 HRW C13 C12 SING Y N 8 HRW C12 C11 DOUB Y N 9 HRW C16 C11 SING Y N 10 HRW C11 C10 SING N N 11 HRW C10 C9 SING N N 12 HRW C9 C8 DOUB N N 13 HRW C9 S1 SING N N 14 HRW C8 N3 SING N N 15 HRW N3 C7 SING N N 16 HRW S1 C7 SING N N 17 HRW C7 N2 DOUB N N 18 HRW N2 C6 SING N N 19 HRW C6 O DOUB N N 20 HRW C6 C5 SING N N 21 HRW C5 S SING N N 22 HRW S C4 SING N N 23 HRW C4 N SING Y N 24 HRW C4 N1 DOUB Y N 25 HRW N C3 DOUB Y N 26 HRW C3 C18 SING N N 27 HRW C3 C2 SING Y N 28 HRW C2 C1 DOUB Y N 29 HRW N1 C1 SING Y N 30 HRW C1 C SING N N 31 HRW C14 H14 SING N N 32 HRW C16 H16 SING N N 33 HRW C13 H13 SING N N 34 HRW C12 H12 SING N N 35 HRW C10 H101 SING N N 36 HRW C10 H102 SING N N 37 HRW C8 H8 SING N N 38 HRW N3 H3 SING N N 39 HRW C5 H51C SING N N 40 HRW C5 H52C SING N N 41 HRW C18 H181 SING N N 42 HRW C18 H182 SING N N 43 HRW C18 H183 SING N N 44 HRW C2 H2 SING N N 45 HRW C HC1 SING N N 46 HRW C HC2 SING N N 47 HRW C HC3 SING N N 48 # 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 HRW SMILES ACDLabs 12.01 "O=C(\N=C1/SC(=CN1)Cc2cccc(c2)C(F)(F)F)CSc3nc(cc(n3)C)C" HRW InChI InChI 1.03 "InChI=1S/C19H17F3N4OS2/c1-11-6-12(2)25-18(24-11)28-10-16(27)26-17-23-9-15(29-17)8-13-4-3-5-14(7-13)19(20,21)22/h3-7,9H,8,10H2,1-2H3,(H,23,26,27)" HRW InChIKey InChI 1.03 WWJGDLQISVVNRI-UHFFFAOYSA-N HRW SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)N=C2NC=C(Cc3cccc(c3)C(F)(F)F)S2)n1" HRW SMILES CACTVS 3.385 "Cc1cc(C)nc(SCC(=O)N=C2NC=C(Cc3cccc(c3)C(F)(F)F)S2)n1" HRW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)SCC(=O)/N=C\2/NC=C(S2)Cc3cccc(c3)C(F)(F)F)C" HRW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)SCC(=O)N=C2NC=C(S2)Cc3cccc(c3)C(F)(F)F)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 HRW "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide" HRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(NZ)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazol-2-ylidene]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 HRW "Create component" 2014-08-05 EBI HRW "Initial release" 2015-09-30 RCSB #