data_JT1 # _chem_comp.id JT1 _chem_comp.name "(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 F7 N6 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-11 _chem_comp.pdbx_modified_date 2012-08-03 _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 704.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JT1 _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 3VQS _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 JT1 N1 N1 N 0 1 N N N 50.114 33.155 47.692 -2.149 -1.065 -1.855 N1 JT1 1 JT1 N2 N2 N 0 1 N N N 48.901 33.797 45.279 -0.268 0.988 -1.956 N2 JT1 2 JT1 S3 S3 S 0 1 N N N 47.610 34.323 44.482 0.468 2.431 -1.610 S3 JT1 3 JT1 C4 C4 C 0 1 Y N N 46.320 34.403 45.589 -0.653 3.363 -0.621 C4 JT1 4 JT1 O5 O5 O 0 1 N N N 47.285 33.373 43.490 1.579 2.126 -0.779 O5 JT1 5 JT1 O6 O6 O 0 1 N N N 47.829 35.748 44.078 0.588 3.125 -2.844 O6 JT1 6 JT1 C7 C7 C 0 1 Y N N 46.170 35.560 46.397 -0.618 3.251 0.756 C7 JT1 7 JT1 C8 C8 C 0 1 Y N N 45.021 35.642 47.254 -1.498 3.983 1.532 C8 JT1 8 JT1 C9 C9 C 0 1 Y N N 44.099 34.589 47.204 -2.412 4.827 0.931 C9 JT1 9 JT1 C10 C10 C 0 1 Y N N 44.204 33.467 46.367 -2.447 4.940 -0.447 C10 JT1 10 JT1 C11 C11 C 0 1 Y N N 45.319 33.417 45.537 -1.564 4.212 -1.222 C11 JT1 11 JT1 C12 C12 C 0 1 N N R 48.928 32.351 45.568 0.052 -0.226 -1.188 C12 JT1 12 JT1 C13 C13 C 0 1 N N N 49.170 32.238 47.113 -1.259 -0.857 -0.706 C13 JT1 13 JT1 C14 C14 C 0 1 N N N 50.046 34.589 47.285 -2.518 0.211 -2.483 C14 JT1 14 JT1 C15 C15 C 0 1 N N N 49.927 34.707 45.758 -1.259 0.885 -3.038 C15 JT1 15 JT1 C16 C16 C 0 1 N N N 50.086 31.624 44.839 0.906 0.137 -0.001 C16 JT1 16 JT1 O17 O17 O 0 1 N N N 50.508 30.472 45.222 0.447 0.819 0.891 O17 JT1 17 JT1 N18 N18 N 0 1 N N N 50.702 32.307 43.802 2.180 -0.296 0.070 N18 JT1 18 JT1 C19 C19 C 0 1 N N N 51.635 31.529 42.985 3.011 0.056 1.225 C19 JT1 19 JT1 C20 C20 C 0 1 Y N N 51.058 30.664 41.882 4.381 -0.548 1.061 C20 JT1 20 JT1 C21 C21 C 0 1 Y N N 51.163 29.263 42.011 5.377 0.165 0.419 C21 JT1 21 JT1 C22 C22 C 0 1 Y N N 50.590 28.429 41.037 6.635 -0.385 0.266 C22 JT1 22 JT1 C23 C23 C 0 1 Y N N 50.040 29.030 39.900 6.900 -1.654 0.759 C23 JT1 23 JT1 C24 C24 C 0 1 Y N N 49.918 30.434 39.793 5.899 -2.369 1.404 C24 JT1 24 JT1 C25 C25 C 0 1 Y N N 50.413 31.243 40.781 4.643 -1.811 1.558 C25 JT1 25 JT1 C26 C26 C 0 1 Y N N 51.292 32.687 48.270 -3.270 -1.776 -1.488 C26 JT1 26 JT1 S27 S27 S 0 1 Y N N 51.533 30.943 48.583 -4.575 -2.229 -2.577 S27 JT1 27 JT1 N28 N28 N 0 1 Y N N 52.227 33.521 48.676 -3.511 -2.211 -0.294 N28 JT1 28 JT1 C29 C29 C 0 1 Y N N 53.245 32.763 49.269 -4.643 -2.887 -0.090 C29 JT1 29 JT1 C30 C30 C 0 1 Y N N 53.014 31.356 49.259 -5.417 -3.023 -1.252 C30 JT1 30 JT1 C31 C31 C 0 1 Y N N 54.043 30.594 49.812 -6.624 -3.707 -1.188 C31 JT1 31 JT1 N32 N32 N 0 1 Y N N 55.136 31.182 50.335 -7.015 -4.211 -0.028 N32 JT1 32 JT1 C33 C33 C 0 1 Y N N 55.301 32.515 50.262 -6.272 -4.068 1.054 C33 JT1 33 JT1 N34 N34 N 0 1 Y N N 54.399 33.379 49.747 -5.122 -3.438 1.044 N34 JT1 34 JT1 O35 O35 O 0 1 N N N 49.541 28.323 38.863 8.137 -2.198 0.609 O35 JT1 35 JT1 C36 C36 C 0 1 N N N 48.232 27.839 38.919 9.117 -1.406 -0.064 C36 JT1 36 JT1 C40 C40 C 0 1 N N N 42.828 34.665 48.032 -3.371 5.625 1.776 C40 JT1 37 JT1 C44 C44 C 0 1 N N N 56.548 33.186 50.784 -6.762 -4.659 2.351 C44 JT1 38 JT1 C45 C45 C 0 1 N N N 57.148 32.744 52.123 -8.187 -5.216 2.380 C45 JT1 39 JT1 C46 C46 C 0 1 N N N 57.856 32.467 50.815 -6.991 -6.171 2.396 C46 JT1 40 JT1 F37 F37 F 0 1 N N N 47.962 27.267 37.753 8.674 -1.119 -1.360 F37 JT1 41 JT1 F38 F38 F 0 1 N N N 47.395 28.829 39.116 9.314 -0.211 0.636 F38 JT1 42 JT1 F39 F39 F 0 1 N N N 48.028 26.965 39.890 10.323 -2.112 -0.130 F39 JT1 43 JT1 F41 F41 F 0 1 N N N 42.424 33.518 48.611 -2.795 6.859 2.097 F41 JT1 44 JT1 F42 F42 F 0 1 N N N 41.745 35.064 47.261 -4.557 5.835 1.065 F42 JT1 45 JT1 F43 F43 F 0 1 N N N 42.731 35.537 49.031 -3.651 4.921 2.953 F43 JT1 46 JT1 F47 F47 F 0 1 N N N 49.379 30.898 38.675 6.153 -3.606 1.885 F47 JT1 47 JT1 H1 H1 H 0 1 N N N 46.899 36.356 46.368 0.096 2.591 1.226 H1 JT1 48 JT1 H2 H2 H 0 1 N N N 44.873 36.485 47.913 -1.470 3.894 2.608 H2 JT1 49 JT1 H3 H3 H 0 1 N N N 43.459 32.685 46.367 -3.161 5.600 -0.917 H3 JT1 50 JT1 H4 H4 H 0 1 N N N 45.418 32.601 44.836 -1.588 4.304 -2.298 H4 JT1 51 JT1 H5 H5 H 0 1 N N N 47.968 31.880 45.309 0.586 -0.932 -1.825 H5 JT1 52 JT1 H6 H6 H 0 1 N N N 48.203 32.396 47.613 -1.740 -0.192 0.011 H6 JT1 53 JT1 H7 H7 H 0 1 N N N 49.527 31.218 47.320 -1.048 -1.814 -0.230 H7 JT1 54 JT1 H8 H8 H 0 1 N N N 50.959 35.104 47.618 -3.220 0.027 -3.296 H8 JT1 55 JT1 H9 H9 H 0 1 N N N 49.168 35.058 47.754 -2.982 0.860 -1.741 H9 JT1 56 JT1 H10 H10 H 0 1 N N N 50.891 34.449 45.294 -1.508 1.882 -3.402 H10 JT1 57 JT1 H11 H11 H 0 1 N N N 49.656 35.739 45.490 -0.851 0.286 -3.852 H11 JT1 58 JT1 H12 H12 H 0 1 N N N 50.520 33.274 43.623 2.548 -0.841 -0.643 H12 JT1 59 JT1 H13 H13 H 0 1 N N N 52.192 30.866 43.664 3.097 1.141 1.292 H13 JT1 60 JT1 H14 H14 H 0 1 N N N 52.330 32.240 42.515 2.550 -0.329 2.135 H14 JT1 61 JT1 H15 H15 H 0 1 N N N 51.682 28.834 42.855 5.171 1.154 0.035 H15 JT1 62 JT1 H16 H16 H 0 1 N N N 50.575 27.356 41.162 7.412 0.172 -0.236 H16 JT1 63 JT1 H17 H17 H 0 1 N N N 50.307 32.316 40.712 3.863 -2.365 2.059 H17 JT1 64 JT1 H18 H18 H 0 1 N N N 53.962 29.517 49.821 -7.234 -3.826 -2.071 H18 JT1 65 JT1 H19 H19 H 0 1 N N N 56.611 34.267 50.589 -6.391 -4.179 3.257 H19 JT1 66 JT1 H20 H20 H 0 1 N N N 57.550 33.491 52.823 -8.753 -5.103 3.305 H20 JT1 67 JT1 H21 H21 H 0 1 N N N 56.690 31.920 52.690 -8.770 -5.155 1.461 H21 JT1 68 JT1 H22 H22 H 0 1 N N N 57.922 31.436 50.437 -6.788 -6.738 1.488 H22 JT1 69 JT1 H23 H23 H 0 1 N N N 58.782 33.007 50.570 -6.771 -6.686 3.331 H23 JT1 70 # 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 JT1 F37 C36 SING N N 1 JT1 F47 C24 SING N N 2 JT1 O35 C36 SING N N 3 JT1 O35 C23 SING N N 4 JT1 C36 F38 SING N N 5 JT1 C36 F39 SING N N 6 JT1 C24 C23 DOUB Y N 7 JT1 C24 C25 SING Y N 8 JT1 C23 C22 SING Y N 9 JT1 C25 C20 DOUB Y N 10 JT1 C22 C21 DOUB Y N 11 JT1 C20 C21 SING Y N 12 JT1 C20 C19 SING N N 13 JT1 C19 N18 SING N N 14 JT1 O5 S3 DOUB N N 15 JT1 N18 C16 SING N N 16 JT1 O6 S3 DOUB N N 17 JT1 S3 N2 SING N N 18 JT1 S3 C4 SING N N 19 JT1 C16 O17 DOUB N N 20 JT1 C16 C12 SING N N 21 JT1 N2 C12 SING N N 22 JT1 N2 C15 SING N N 23 JT1 C11 C4 DOUB Y N 24 JT1 C11 C10 SING Y N 25 JT1 C12 C13 SING N N 26 JT1 C4 C7 SING Y N 27 JT1 C15 C14 SING N N 28 JT1 C10 C9 DOUB Y N 29 JT1 C7 C8 DOUB Y N 30 JT1 C13 N1 SING N N 31 JT1 C9 C8 SING Y N 32 JT1 C9 C40 SING N N 33 JT1 F42 C40 SING N N 34 JT1 C14 N1 SING N N 35 JT1 N1 C26 SING N N 36 JT1 C40 F41 SING N N 37 JT1 C40 F43 SING N N 38 JT1 C26 S27 SING Y N 39 JT1 C26 N28 DOUB Y N 40 JT1 S27 C30 SING Y N 41 JT1 N28 C29 SING Y N 42 JT1 C30 C29 DOUB Y N 43 JT1 C30 C31 SING Y N 44 JT1 C29 N34 SING Y N 45 JT1 N34 C33 DOUB Y N 46 JT1 C31 N32 DOUB Y N 47 JT1 C33 N32 SING Y N 48 JT1 C33 C44 SING N N 49 JT1 C44 C46 SING N N 50 JT1 C44 C45 SING N N 51 JT1 C46 C45 SING N N 52 JT1 C7 H1 SING N N 53 JT1 C8 H2 SING N N 54 JT1 C10 H3 SING N N 55 JT1 C11 H4 SING N N 56 JT1 C12 H5 SING N N 57 JT1 C13 H6 SING N N 58 JT1 C13 H7 SING N N 59 JT1 C14 H8 SING N N 60 JT1 C14 H9 SING N N 61 JT1 C15 H10 SING N N 62 JT1 C15 H11 SING N N 63 JT1 N18 H12 SING N N 64 JT1 C19 H13 SING N N 65 JT1 C19 H14 SING N N 66 JT1 C21 H15 SING N N 67 JT1 C22 H16 SING N N 68 JT1 C25 H17 SING N N 69 JT1 C31 H18 SING N N 70 JT1 C44 H19 SING N N 71 JT1 C45 H20 SING N N 72 JT1 C45 H21 SING N N 73 JT1 C46 H22 SING N N 74 JT1 C46 H23 SING N N 75 # 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 JT1 SMILES ACDLabs 12.01 "FC(F)(F)Oc1ccc(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F)(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6" JT1 InChI InChI 1.03 "InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1" JT1 InChIKey InChI 1.03 JQLOVYLALGSISI-HXUWFJFHSA-N JT1 SMILES_CANONICAL CACTVS 3.370 "Fc1cc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F" JT1 SMILES CACTVS 3.370 "Fc1cc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F" JT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6" JT1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(CC2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6" # 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 JT1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide" JT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JT1 "Create component" 2012-04-11 PDBJ #