data_CQE # _chem_comp.id CQE _chem_comp.name "N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 F3 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-14 _chem_comp.pdbx_modified_date 2014-12-05 _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 627.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQE _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 4CQE _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 CQE F18 F18 F 0 1 N N N 5.001 56.090 -3.495 3.353 1.064 1.645 F18 CQE 1 CQE C13 C13 C 0 1 Y N N 5.825 55.191 -2.943 4.233 0.114 1.260 C13 CQE 2 CQE C14 C14 C 0 1 Y N N 5.843 55.008 -1.556 4.260 -1.108 1.911 C14 CQE 3 CQE C15 C15 C 0 1 Y N N 6.710 54.074 -0.980 5.160 -2.080 1.517 C15 CQE 4 CQE C16 C16 C 0 1 Y N N 7.538 53.319 -1.818 6.034 -1.832 0.473 C16 CQE 5 CQE F19 F19 F 0 1 N N N 8.352 52.447 -1.333 6.914 -2.783 0.088 F19 CQE 6 CQE C17 C17 C 0 1 Y N N 7.512 53.491 -3.197 6.007 -0.610 -0.178 C17 CQE 7 CQE C12 C12 C 0 1 Y N N 6.656 54.428 -3.763 5.103 0.360 0.212 C12 CQE 8 CQE S9 S9 S 0 1 N N N 6.643 54.628 -5.560 5.063 1.912 -0.621 S9 CQE 9 CQE O10 O10 O 0 1 N N N 6.806 56.106 -5.810 5.075 2.910 0.390 O10 CQE 10 CQE O11 O11 O 0 1 N N N 7.786 53.812 -6.125 6.037 1.839 -1.653 O11 CQE 11 CQE N8 N8 N 0 1 N N N 5.329 54.040 -6.172 3.592 2.026 -1.374 N8 CQE 12 CQE C5 C5 C 0 1 Y N N 5.124 52.709 -6.303 2.421 2.105 -0.613 C5 CQE 13 CQE C6 C6 C 0 1 Y N N 3.949 52.398 -6.964 1.472 1.094 -0.691 C6 CQE 14 CQE F7 F7 F 0 1 N N N 3.258 53.420 -7.365 1.678 0.033 -1.502 F7 CQE 15 CQE C4 C4 C 0 1 Y N N 5.912 51.686 -5.809 2.210 3.191 0.226 C4 CQE 16 CQE C3 C3 C 0 1 Y N N 5.512 50.356 -6.022 1.054 3.273 0.981 C3 CQE 17 CQE C2 C2 C 0 1 Y N N 4.341 50.057 -6.718 0.103 2.277 0.906 C2 CQE 18 CQE C1 C1 C 0 1 Y N N 3.510 51.086 -7.171 0.307 1.178 0.070 C1 CQE 19 CQE C20 C20 C 0 1 Y N N 2.412 50.815 -7.920 -0.711 0.104 -0.008 C20 CQE 20 CQE N21 N21 N 0 1 Y N N 2.366 51.447 -9.122 -0.419 -1.180 0.107 N21 CQE 21 CQE C22 C22 C 0 1 Y N N 1.342 51.187 -9.941 -1.394 -2.019 0.022 C22 CQE 22 CQE C25 C25 C 0 1 N N N 1.143 51.867 -11.347 -1.246 -3.515 0.129 C25 CQE 23 CQE C30 C30 C 0 1 N N N 0.040 51.204 -12.194 -2.077 -4.028 1.309 C30 CQE 24 CQE C29 C29 C 0 1 N N N -0.025 51.882 -13.588 -1.971 -5.553 1.375 C29 CQE 25 CQE C26 C26 C 0 1 N N N 0.803 53.344 -11.185 -1.744 -4.172 -1.161 C26 CQE 26 CQE C27 C27 C 0 1 N N N 0.754 54.017 -12.574 -1.649 -5.693 -1.022 C27 CQE 27 CQE N28 N28 N 0 1 N N N -0.190 53.363 -13.526 -2.461 -6.134 0.119 N28 CQE 28 CQE C37 C37 C 0 1 N N N -1.595 53.827 -13.308 -3.880 -5.816 -0.091 C37 CQE 29 CQE C38 C38 C 0 1 N N N -2.129 54.837 -14.332 -4.543 -6.351 -1.361 C38 CQE 30 CQE C39 C39 C 0 1 N N N -2.697 53.425 -14.306 -4.882 -6.968 -0.003 C39 CQE 31 CQE S23 S23 S 0 1 Y N N 0.360 50.052 -9.216 -2.876 -1.207 -0.229 S23 CQE 32 CQE C24 C24 C 0 1 Y N N 1.390 49.931 -7.768 -2.048 0.348 -0.201 C24 CQE 33 CQE C31 C31 C 0 1 Y N N 1.025 49.147 -6.742 -2.678 1.673 -0.359 C31 CQE 34 CQE C36 C36 C 0 1 Y N N -0.008 48.207 -6.938 -3.858 1.993 0.322 C36 CQE 35 CQE C32 C32 C 0 1 Y N N 1.577 49.305 -5.467 -2.107 2.648 -1.190 C32 CQE 36 CQE C33 C33 C 0 1 Y N N 1.128 48.485 -4.438 -2.726 3.872 -1.310 C33 CQE 37 CQE N34 N34 N 0 1 Y N N 0.107 47.548 -4.660 -3.842 4.138 -0.656 N34 CQE 38 CQE C35 C35 C 0 1 Y N N -0.464 47.379 -5.886 -4.415 3.251 0.144 C35 CQE 39 CQE N40 N40 N 0 1 N N N -1.468 46.457 -5.984 -5.591 3.585 0.814 N40 CQE 40 CQE C41 C41 C 0 1 N N N -2.277 46.310 -7.074 -6.198 4.762 0.563 C41 CQE 41 CQE O42 O42 O 0 1 N N N -2.120 46.888 -8.141 -5.767 5.494 -0.302 O42 CQE 42 CQE C43 C43 C 0 1 N N N -3.432 45.289 -6.940 -7.412 5.168 1.359 C43 CQE 43 CQE H14 H14 H 0 1 N N N 5.185 55.590 -0.928 3.579 -1.301 2.726 H14 CQE 44 CQE H15 H15 H 0 1 N N N 6.740 53.938 0.091 5.181 -3.033 2.025 H15 CQE 45 CQE H17 H17 H 0 1 N N N 8.156 52.897 -3.828 6.689 -0.417 -0.992 H17 CQE 46 CQE H8 H8 H 0 1 N N N 4.580 54.383 -5.605 3.543 2.039 -2.342 H8 CQE 47 CQE H4 H4 H 0 1 N N N 6.821 51.906 -5.268 2.950 3.975 0.289 H4 CQE 48 CQE H3 H3 H 0 1 N N N 6.122 49.551 -5.640 0.895 4.120 1.632 H3 CQE 49 CQE H2 H2 H 0 1 N N N 4.075 49.027 -6.908 -0.798 2.345 1.498 H2 CQE 50 CQE H25 H25 H 0 1 N N N 2.093 51.787 -11.896 -0.197 -3.767 0.286 H25 CQE 51 CQE H301 H301 H 0 0 N N N 0.266 50.135 -12.317 -1.699 -3.596 2.235 H301 CQE 52 CQE H302 H302 H 0 0 N N N -0.929 51.317 -11.686 -3.119 -3.740 1.171 H302 CQE 53 CQE H261 H261 H 0 0 N N N -0.177 53.443 -10.695 -2.782 -3.887 -1.337 H261 CQE 54 CQE H262 H262 H 0 0 N N N 1.572 53.832 -10.568 -1.129 -3.843 -1.998 H262 CQE 55 CQE H291 H291 H 0 0 N N N 0.908 51.659 -14.127 -0.930 -5.839 1.526 H291 CQE 56 CQE H292 H292 H 0 0 N N N -0.878 51.460 -14.140 -2.573 -5.923 2.205 H292 CQE 57 CQE H271 H271 H 0 0 N N N 0.443 55.064 -12.442 -2.016 -6.165 -1.934 H271 CQE 58 CQE H272 H272 H 0 0 N N N 1.763 53.986 -13.010 -0.609 -5.978 -0.860 H272 CQE 59 CQE H37 H37 H 0 1 N N N -1.915 53.975 -12.266 -4.201 -4.840 0.272 H37 CQE 60 CQE H381 H381 H 0 0 N N N -2.747 55.683 -13.997 -5.302 -5.727 -1.834 H381 CQE 61 CQE H382 H382 H 0 0 N N N -1.493 55.157 -15.170 -3.927 -6.940 -2.041 H382 CQE 62 CQE H391 H391 H 0 0 N N N -2.469 52.726 -15.124 -4.489 -7.962 0.211 H391 CQE 63 CQE H392 H392 H 0 0 N N N -3.724 53.252 -13.951 -5.864 -6.750 0.418 H392 CQE 64 CQE H36 H36 H 0 1 N N N -0.461 48.117 -7.914 -4.328 1.272 0.974 H36 CQE 65 CQE H32 H32 H 0 1 N N N 2.338 50.050 -5.285 -1.194 2.441 -1.729 H32 CQE 66 CQE H33 H33 H 0 1 N N N 1.570 48.570 -3.456 -2.291 4.628 -1.948 H33 CQE 67 CQE H40 H40 H 0 1 N N N -1.620 45.849 -5.205 -5.972 2.971 1.461 H40 CQE 68 CQE H431 H431 H 0 0 N N N -3.981 45.229 -7.891 -7.648 4.389 2.084 H431 CQE 69 CQE H432 H432 H 0 0 N N N -3.020 44.300 -6.691 -7.208 6.102 1.882 H432 CQE 70 CQE H433 H433 H 0 0 N N N -4.116 45.612 -6.142 -8.258 5.306 0.685 H433 CQE 71 # 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 CQE F18 C13 SING N N 1 CQE C13 C14 SING Y N 2 CQE C13 C12 DOUB Y N 3 CQE C14 C15 DOUB Y N 4 CQE C15 C16 SING Y N 5 CQE C16 F19 SING N N 6 CQE C16 C17 DOUB Y N 7 CQE C17 C12 SING Y N 8 CQE C12 S9 SING N N 9 CQE S9 O10 DOUB N N 10 CQE S9 O11 DOUB N N 11 CQE S9 N8 SING N N 12 CQE N8 C5 SING N N 13 CQE C5 C6 SING Y N 14 CQE C5 C4 DOUB Y N 15 CQE C6 F7 SING N N 16 CQE C6 C1 DOUB Y N 17 CQE C4 C3 SING Y N 18 CQE C3 C2 DOUB Y N 19 CQE C2 C1 SING Y N 20 CQE C1 C20 SING N N 21 CQE C20 N21 SING Y N 22 CQE C20 C24 DOUB Y N 23 CQE N21 C22 DOUB Y N 24 CQE C22 C25 SING N N 25 CQE C22 S23 SING Y N 26 CQE C25 C30 SING N N 27 CQE C25 C26 SING N N 28 CQE C30 C29 SING N N 29 CQE C29 N28 SING N N 30 CQE C26 C27 SING N N 31 CQE C27 N28 SING N N 32 CQE N28 C37 SING N N 33 CQE C37 C38 SING N N 34 CQE C37 C39 SING N N 35 CQE C38 C39 SING N N 36 CQE S23 C24 SING Y N 37 CQE C24 C31 SING N N 38 CQE C31 C36 DOUB Y N 39 CQE C31 C32 SING Y N 40 CQE C36 C35 SING Y N 41 CQE C32 C33 DOUB Y N 42 CQE C33 N34 SING Y N 43 CQE N34 C35 DOUB Y N 44 CQE C35 N40 SING N N 45 CQE N40 C41 SING N N 46 CQE C41 O42 DOUB N N 47 CQE C41 C43 SING N N 48 CQE C14 H14 SING N N 49 CQE C15 H15 SING N N 50 CQE C17 H17 SING N N 51 CQE N8 H8 SING N N 52 CQE C4 H4 SING N N 53 CQE C3 H3 SING N N 54 CQE C2 H2 SING N N 55 CQE C25 H25 SING N N 56 CQE C30 H301 SING N N 57 CQE C30 H302 SING N N 58 CQE C26 H261 SING N N 59 CQE C26 H262 SING N N 60 CQE C29 H291 SING N N 61 CQE C29 H292 SING N N 62 CQE C27 H271 SING N N 63 CQE C27 H272 SING N N 64 CQE C37 H37 SING N N 65 CQE C38 H381 SING N N 66 CQE C38 H382 SING N N 67 CQE C39 H391 SING N N 68 CQE C39 H392 SING N N 69 CQE C36 H36 SING N N 70 CQE C32 H32 SING N N 71 CQE C33 H33 SING N N 72 CQE N40 H40 SING N N 73 CQE C43 H431 SING N N 74 CQE C43 H432 SING N N 75 CQE C43 H433 SING N N 76 # 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 CQE SMILES ACDLabs 12.01 "Fc1cc(c(F)cc1)S(=O)(=O)Nc6cccc(c2nc(sc2c3ccnc(NC(=O)C)c3)C5CCN(C4CC4)CC5)c6F" CQE InChI InChI 1.03 "InChI=1S/C30H28F3N5O3S2/c1-17(39)35-26-15-19(9-12-34-26)29-28(36-30(42-29)18-10-13-38(14-11-18)21-6-7-21)22-3-2-4-24(27(22)33)37-43(40,41)25-16-20(31)5-8-23(25)32/h2-5,8-9,12,15-16,18,21,37H,6-7,10-11,13-14H2,1H3,(H,34,35,39)" CQE InChIKey InChI 1.03 WXOCHOSJBRDQIZ-UHFFFAOYSA-N CQE SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6" CQE SMILES CACTVS 3.385 "CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6" CQE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4)c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F" CQE SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4)c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F" # 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 CQE "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide" CQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[4-[3-[[2,5-bis(fluoranyl)phenyl]sulfonylamino]-2-fluoranyl-phenyl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-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 CQE "Create component" 2014-02-14 EBI CQE "Initial release" 2014-12-10 RCSB #