data_8ZN # _chem_comp.id 8ZN _chem_comp.name "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 Cl F3 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-31 _chem_comp.pdbx_modified_date 2017-06-02 _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 537.985 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZN _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 5NKF _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 8ZN CAW C1 C 0 1 N N N -93.123 -15.985 40.607 2.089 -4.438 -1.032 CAW 8ZN 1 8ZN CAX C2 C 0 1 N N N -91.769 -15.928 41.176 2.276 -5.953 -0.923 CAX 8ZN 2 8ZN NAY N1 N 0 1 N N N -91.534 -14.573 41.817 2.206 -6.356 0.488 NAY 8ZN 3 8ZN CAZ C3 C 0 1 N N N -92.681 -14.002 42.485 3.277 -5.729 1.273 CAZ 8ZN 4 8ZN CBA C4 C 0 1 N N N -93.635 -14.928 42.832 3.120 -4.207 1.229 CBA 8ZN 5 8ZN CAV C5 C 0 1 N N N -94.246 -15.515 41.680 3.184 -3.734 -0.226 CAV 8ZN 6 8ZN NAU N2 N 0 1 N N N -94.465 -16.829 41.759 2.976 -2.285 -0.279 NAU 8ZN 7 8ZN CAT C6 C 0 1 N N N -94.762 -17.655 42.553 4.018 -1.448 -0.103 CAT 8ZN 8 8ZN OBB O1 O 0 1 N N N -94.448 -18.761 42.224 5.129 -1.895 0.099 OBB 8ZN 9 8ZN CAS C7 C 0 1 Y N N -95.793 -17.460 43.468 3.808 0.015 -0.157 CAS 8ZN 10 8ZN CBC C8 C 0 1 Y N N -97.124 -17.317 43.072 2.532 0.531 -0.383 CBC 8ZN 11 8ZN CAR C9 C 0 1 Y N N -95.492 -17.468 44.792 4.885 0.884 0.025 CAR 8ZN 12 8ZN CAM C10 C 0 1 Y N N -96.463 -17.353 45.779 4.687 2.249 -0.025 CAM 8ZN 13 8ZN CAN C11 C 0 1 N N N -96.092 -17.410 47.250 5.851 3.185 0.172 CAN 8ZN 14 8ZN FAP F1 F 0 1 N N N -94.951 -17.548 47.422 6.442 3.460 -1.066 FAP 8ZN 15 8ZN FAQ F2 F 0 1 N N N -96.612 -18.499 47.700 5.399 4.377 0.749 FAQ 8ZN 16 8ZN FAO F3 F 0 1 N N N -96.438 -16.700 47.740 6.793 2.586 1.015 FAO 8ZN 17 8ZN CAL C12 C 0 1 Y N N -97.792 -17.256 45.346 3.423 2.760 -0.255 CAL 8ZN 18 8ZN CAK C13 C 0 1 Y N N -98.141 -17.247 44.014 2.343 1.904 -0.432 CAK 8ZN 19 8ZN NAJ N3 N 0 1 N N N -99.414 -17.169 43.589 1.066 2.426 -0.658 NAJ 8ZN 20 8ZN CAI C14 C 0 1 Y N N -100.471 -17.684 44.251 -0.050 1.697 -0.303 CAI 8ZN 21 8ZN SBD S1 S 0 1 Y N N -100.508 -18.503 45.760 -1.660 2.141 -0.668 SBD 8ZN 22 8ZN NAH N4 N 0 1 Y N N -101.697 -17.612 43.737 -0.024 0.572 0.353 NAH 8ZN 23 8ZN CAG C15 C 0 1 Y N N -102.638 -18.188 44.541 -1.174 0.003 0.612 CAG 8ZN 24 8ZN CAF C16 C 0 1 Y N N -102.195 -18.738 45.699 -2.256 0.694 0.141 CAF 8ZN 25 8ZN CAE C17 C 0 1 N N N -102.851 -19.397 46.772 -3.657 0.300 0.282 CAE 8ZN 26 8ZN OBE O2 O 0 1 N N N -102.228 -19.650 47.768 -3.945 -0.729 0.864 OBE 8ZN 27 8ZN NAD N5 N 0 1 N N N -104.140 -19.766 46.666 -4.630 1.078 -0.233 NAD 8ZN 28 8ZN CAC C18 C 0 1 Y N N -104.819 -20.383 47.730 -5.973 0.764 0.001 CAC 8ZN 29 8ZN CAB C19 C 0 1 Y N N -105.057 -21.771 47.716 -6.447 -0.515 -0.267 CAB 8ZN 30 8ZN CL CL1 CL 0 0 N N N -104.438 -22.683 46.527 -5.372 -1.726 -0.893 CL 8ZN 31 8ZN CBJ C20 C 0 1 Y N N -105.756 -22.368 48.751 -7.774 -0.821 -0.034 CBJ 8ZN 32 8ZN CBI C21 C 0 1 Y N N -106.236 -21.553 49.773 -8.630 0.143 0.465 CBI 8ZN 33 8ZN CBH C22 C 0 1 Y N N -106.052 -20.179 49.779 -8.162 1.417 0.732 CBH 8ZN 34 8ZN CBF C23 C 0 1 Y N N -105.332 -19.522 48.754 -6.835 1.728 0.507 CBF 8ZN 35 8ZN CBG C24 C 0 1 N N N -105.137 -18.003 48.780 -6.325 3.114 0.805 CBG 8ZN 36 8ZN H1 H1 H 0 1 N N N -93.169 -15.323 39.730 2.156 -4.137 -2.078 H1 8ZN 37 8ZN H2 H2 H 0 1 N N N -93.336 -17.019 40.298 1.111 -4.162 -0.636 H2 8ZN 38 8ZN H3 H3 H 0 1 N N N -91.660 -16.715 41.937 1.489 -6.457 -1.484 H3 8ZN 39 8ZN H4 H4 H 0 1 N N N -91.030 -16.086 40.376 3.248 -6.229 -1.332 H4 8ZN 40 8ZN H5 H5 H 0 1 N N N -90.801 -14.672 42.490 1.300 -6.145 0.879 H5 8ZN 41 8ZN H7 H7 H 0 1 N N N -92.335 -13.500 43.400 3.218 -6.071 2.306 H7 8ZN 42 8ZN H8 H8 H 0 1 N N N -93.142 -13.263 41.813 4.244 -6.006 0.853 H8 8ZN 43 8ZN H9 H9 H 0 1 N N N -94.411 -14.432 43.433 2.159 -3.928 1.661 H9 8ZN 44 8ZN H10 H10 H 0 1 N N N -93.161 -15.722 43.428 3.924 -3.742 1.799 H10 8ZN 45 8ZN H11 H11 H 0 1 N N N -95.032 -14.906 41.210 4.160 -3.978 -0.647 H11 8ZN 46 8ZN H12 H12 H 0 1 N N N -94.338 -17.250 40.861 2.089 -1.928 -0.440 H12 8ZN 47 8ZN H13 H13 H 0 1 N N N -97.365 -17.260 42.021 1.694 -0.137 -0.520 H13 8ZN 48 8ZN H14 H14 H 0 1 N N N -94.458 -17.568 45.089 5.874 0.489 0.205 H14 8ZN 49 8ZN H15 H15 H 0 1 N N N -98.574 -17.185 46.087 3.274 3.829 -0.293 H15 8ZN 50 8ZN H16 H16 H 0 1 N N N -99.589 -16.698 42.725 0.965 3.301 -1.064 H16 8ZN 51 8ZN H17 H17 H 0 1 N N N -103.683 -18.205 44.269 -1.260 -0.930 1.149 H17 8ZN 52 8ZN H18 H18 H 0 1 N N N -104.627 -19.597 45.809 -4.399 1.855 -0.766 H18 8ZN 53 8ZN H19 H19 H 0 1 N N N -105.924 -23.435 48.765 -8.143 -1.814 -0.243 H19 8ZN 54 8ZN H20 H20 H 0 1 N N N -106.772 -22.009 50.592 -9.667 -0.098 0.646 H20 8ZN 55 8ZN H21 H21 H 0 1 N N N -106.469 -19.596 50.587 -8.833 2.168 1.121 H21 8ZN 56 8ZN H22 H22 H 0 1 N N N -105.967 -17.517 48.246 -6.437 3.741 -0.080 H22 8ZN 57 8ZN H23 H23 H 0 1 N N N -105.117 -17.654 49.823 -6.897 3.543 1.628 H23 8ZN 58 8ZN H24 H24 H 0 1 N N N -104.186 -17.747 48.289 -5.272 3.062 1.082 H24 8ZN 59 # 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 8ZN CAW CAX SING N N 1 8ZN CAW CAV SING N N 2 8ZN CAX NAY SING N N 3 8ZN CAV NAU SING N N 4 8ZN CAV CBA SING N N 5 8ZN NAU CAT SING N N 6 8ZN NAY CAZ SING N N 7 8ZN OBB CAT DOUB N N 8 8ZN CAZ CBA SING N N 9 8ZN CAT CAS SING N N 10 8ZN CBC CAS DOUB Y N 11 8ZN CBC CAK SING Y N 12 8ZN CAS CAR SING Y N 13 8ZN NAJ CAK SING N N 14 8ZN NAJ CAI SING N N 15 8ZN NAH CAI DOUB Y N 16 8ZN NAH CAG SING Y N 17 8ZN CAK CAL DOUB Y N 18 8ZN CAI SBD SING Y N 19 8ZN CAG CAF DOUB Y N 20 8ZN CAR CAM DOUB Y N 21 8ZN CAL CAM SING Y N 22 8ZN CAF SBD SING Y N 23 8ZN CAF CAE SING N N 24 8ZN CAM CAN SING N N 25 8ZN CL CAB SING N N 26 8ZN NAD CAE SING N N 27 8ZN NAD CAC SING N N 28 8ZN CAE OBE DOUB N N 29 8ZN CAN FAP SING N N 30 8ZN CAN FAQ SING N N 31 8ZN CAN FAO SING N N 32 8ZN CAB CAC DOUB Y N 33 8ZN CAB CBJ SING Y N 34 8ZN CAC CBF SING Y N 35 8ZN CBJ CBI DOUB Y N 36 8ZN CBF CBG SING N N 37 8ZN CBF CBH DOUB Y N 38 8ZN CBI CBH SING Y N 39 8ZN CAW H1 SING N N 40 8ZN CAW H2 SING N N 41 8ZN CAX H3 SING N N 42 8ZN CAX H4 SING N N 43 8ZN NAY H5 SING N N 44 8ZN CAZ H7 SING N N 45 8ZN CAZ H8 SING N N 46 8ZN CBA H9 SING N N 47 8ZN CBA H10 SING N N 48 8ZN CAV H11 SING N N 49 8ZN NAU H12 SING N N 50 8ZN CBC H13 SING N N 51 8ZN CAR H14 SING N N 52 8ZN CAL H15 SING N N 53 8ZN NAJ H16 SING N N 54 8ZN CAG H17 SING N N 55 8ZN NAD H18 SING N N 56 8ZN CBJ H19 SING N N 57 8ZN CBI H20 SING N N 58 8ZN CBH H21 SING N N 59 8ZN CBG H22 SING N N 60 8ZN CBG H23 SING N N 61 8ZN CBG H24 SING N N 62 # 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 8ZN InChI InChI 1.03 "InChI=1S/C24H23ClF3N5O2S/c1-13-3-2-4-18(25)20(13)33-22(35)19-12-30-23(36-19)32-17-10-14(9-15(11-17)24(26,27)28)21(34)31-16-5-7-29-8-6-16/h2-4,9-12,16,29H,5-8H2,1H3,(H,30,32)(H,31,34)(H,33,35)" 8ZN InChIKey InChI 1.03 AMLFZMSYVMSKCA-UHFFFAOYSA-N 8ZN SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)nc2" 8ZN SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)nc2" 8ZN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)Cl" 8ZN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(F)(F)F)C(=O)NC4CCNCC4)Cl" # 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 8ZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-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 8ZN "Create component" 2017-03-31 EBI 8ZN "Initial release" 2017-06-07 RCSB #