data_8ZT # _chem_comp.id 8ZT _chem_comp.name "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 Cl N5 O3 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 514.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZT _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 5NKB _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 8ZT CAL C1 C 0 1 N N N -82.411 -14.939 3.125 -5.691 2.951 0.387 CAL 8ZT 1 8ZT CAM C2 C 0 1 N N N -81.362 -15.243 2.042 -7.038 3.676 0.317 CAM 8ZT 2 8ZT OAN O1 O 0 1 N N N -80.065 -15.092 2.657 -7.706 3.314 -0.895 OAN 8ZT 3 8ZT CAO C3 C 0 1 N N N -79.920 -16.252 3.523 -7.940 1.909 -1.025 CAO 8ZT 4 8ZT CAP C4 C 0 1 N N N -80.852 -16.078 4.732 -6.603 1.166 -0.968 CAP 8ZT 5 8ZT NAK N1 N 0 1 N N N -82.222 -15.707 4.330 -5.915 1.502 0.287 NAK 8ZT 6 8ZT CAJ C5 C 0 1 Y N N -83.252 -15.845 5.230 -4.713 0.800 0.402 CAJ 8ZT 7 8ZT CAI C6 C 0 1 Y N N -84.590 -15.840 4.813 -3.522 1.490 0.590 CAI 8ZT 8 8ZT CAQ C7 C 0 1 Y N N -82.978 -15.941 6.581 -4.709 -0.586 0.333 CAQ 8ZT 9 8ZT CAR C8 C 0 1 Y N N -83.973 -16.025 7.548 -3.513 -1.283 0.447 CAR 8ZT 10 8ZT NAS N2 N 0 1 N N N -83.698 -16.133 8.871 -3.509 -2.678 0.377 NAS 8ZT 11 8ZT CAT C9 C 0 1 N N N -82.586 -16.967 9.300 -2.146 -3.209 0.521 CAT 8ZT 12 8ZT CAU C10 C 0 1 N N N -82.193 -16.736 10.719 -2.194 -4.739 0.499 CAU 8ZT 13 8ZT OAV O2 O 0 1 N N N -83.367 -16.689 11.550 -2.820 -5.174 -0.712 OAV 8ZT 14 8ZT CAW C11 C 0 1 N N N -84.202 -15.544 11.232 -4.150 -4.676 -0.883 CAW 8ZT 15 8ZT CAX C12 C 0 1 N N N -84.715 -15.651 9.802 -4.121 -3.145 -0.875 CAX 8ZT 16 8ZT CAY C13 C 0 1 Y N N -85.290 -16.035 7.136 -2.322 -0.594 0.630 CAY 8ZT 17 8ZT CAH C14 C 0 1 Y N N -85.614 -15.960 5.784 -2.327 0.792 0.704 CAH 8ZT 18 8ZT NAG N3 N 0 1 N N N -86.873 -15.951 5.249 -1.129 1.486 0.893 NAG 8ZT 19 8ZT CAF C15 C 0 1 Y N N -87.955 -16.467 5.853 0.063 0.930 0.478 CAF 8ZT 20 8ZT SAZ S1 S 0 1 Y N N -88.061 -17.271 7.373 1.608 1.590 0.792 SAZ 8ZT 21 8ZT NAE N4 N 0 1 Y N N -89.210 -16.330 5.373 0.169 -0.175 -0.204 NAE 8ZT 22 8ZT CAD C16 C 0 1 Y N N -90.157 -16.887 6.177 1.376 -0.570 -0.521 CAD 8ZT 23 8ZT CAC C17 C 0 1 Y N N -89.742 -17.460 7.344 2.368 0.258 -0.075 CAC 8ZT 24 8ZT CAB C18 C 0 1 N N N -90.439 -18.095 8.359 3.804 0.071 -0.280 CAB 8ZT 25 8ZT OAA O3 O 0 1 N N N -89.864 -18.251 9.441 4.209 -0.896 -0.899 OAA 8ZT 26 8ZT NBA N5 N 0 1 N N N -91.728 -18.503 8.199 4.678 0.969 0.216 NBA 8ZT 27 8ZT CBB C19 C 0 1 Y N N -92.427 -19.111 9.253 6.041 0.854 -0.078 CBB 8ZT 28 8ZT CBC C20 C 0 1 Y N N -92.957 -18.360 10.296 6.702 -0.350 0.141 CBC 8ZT 29 8ZT CLB CL1 CL 0 0 N N N -92.740 -16.635 10.410 5.837 -1.713 0.779 CLBD 8ZT 30 8ZT CBE C21 C 0 1 Y N N -93.665 -19.027 11.309 8.048 -0.459 -0.150 CBE 8ZT 31 8ZT CBF C22 C 0 1 Y N N -93.844 -20.413 11.286 8.738 0.627 -0.658 CBF 8ZT 32 8ZT CBG C23 C 0 1 Y N N -93.351 -21.180 10.211 8.083 1.825 -0.877 CBG 8ZT 33 8ZT CBH C24 C 0 1 Y N N -92.634 -20.491 9.212 6.735 1.939 -0.594 CBH 8ZT 34 8ZT CBI C25 C 0 1 N N N -92.123 -21.220 8.120 6.022 3.244 -0.838 CBI 8ZT 35 8ZT H1 H1 H 0 1 N N N -82.352 -13.870 3.379 -5.057 3.279 -0.437 H1 8ZT 36 8ZT H2 H2 H 0 1 N N N -83.408 -15.165 2.719 -5.203 3.179 1.335 H2 8ZT 37 8ZT H3 H3 H 0 1 N N N -81.468 -14.537 1.205 -7.651 3.388 1.171 H3 8ZT 38 8ZT H4 H4 H 0 1 N N N -81.488 -16.271 1.673 -6.872 4.753 0.333 H4 8ZT 39 8ZT H5 H5 H 0 1 N N N -80.194 -17.163 2.971 -8.580 1.570 -0.211 H5 8ZT 40 8ZT H6 H6 H 0 1 N N N -78.878 -16.331 3.866 -8.428 1.709 -1.979 H6 8ZT 41 8ZT H7 H7 H 0 1 N N N -80.891 -17.026 5.289 -6.781 0.092 -1.010 H7 8ZT 42 8ZT H8 H8 H 0 1 N N N -80.447 -15.288 5.381 -5.984 1.465 -1.814 H8 8ZT 43 8ZT H9 H9 H 0 1 N N N -84.837 -15.746 3.766 -3.526 2.568 0.648 H9 8ZT 44 8ZT H10 H10 H 0 1 N N N -81.946 -15.951 6.899 -5.635 -1.123 0.191 H10 8ZT 45 8ZT H11 H11 H 0 1 N N N -82.875 -18.022 9.184 -1.528 -2.852 -0.303 H11 8ZT 46 8ZT H12 H12 H 0 1 N N N -81.719 -16.752 8.658 -1.722 -2.872 1.467 H12 8ZT 47 8ZT H13 H13 H 0 1 N N N -81.541 -17.555 11.055 -1.180 -5.136 0.547 H13 8ZT 48 8ZT H14 H14 H 0 1 N N N -81.652 -15.781 10.797 -2.767 -5.097 1.354 H14 8ZT 49 8ZT H15 H15 H 0 1 N N N -83.611 -14.622 11.339 -4.550 -5.027 -1.834 H15 8ZT 50 8ZT H16 H16 H 0 1 N N N -85.057 -15.514 11.924 -4.780 -5.033 -0.069 H16 8ZT 51 8ZT H17 H17 H 0 1 N N N -85.049 -14.656 9.473 -5.139 -2.762 -0.948 H17 8ZT 52 8ZT H18 H18 H 0 1 N N N -85.566 -16.348 9.785 -3.535 -2.788 -1.722 H18 8ZT 53 8ZT H19 H19 H 0 1 N N N -86.079 -16.102 7.871 -1.393 -1.136 0.718 H19 8ZT 54 8ZT H20 H20 H 0 1 N N N -86.995 -15.533 4.349 -1.135 2.359 1.317 H20 8ZT 55 8ZT H21 H21 H 0 1 N N N -91.201 -16.876 5.901 1.570 -1.471 -1.083 H21 8ZT 56 8ZT H22 H22 H 0 1 N N N -92.183 -18.368 7.319 4.362 1.694 0.777 H22 8ZT 57 8ZT H23 H23 H 0 1 N N N -94.081 -18.455 12.125 8.562 -1.393 0.019 H23 8ZT 58 8ZT H24 H24 H 0 1 N N N -94.364 -20.900 12.098 9.790 0.539 -0.885 H24 8ZT 59 8ZT H25 H25 H 0 1 N N N -93.515 -22.246 10.155 8.625 2.671 -1.273 H25 8ZT 60 8ZT H26 H26 H 0 1 N N N -91.105 -21.565 8.353 6.081 3.864 0.056 H26 8ZT 61 8ZT H27 H27 H 0 1 N N N -92.769 -22.089 7.925 6.492 3.764 -1.673 H27 8ZT 62 8ZT H28 H28 H 0 1 N N N -92.096 -20.575 7.229 4.976 3.047 -1.075 H28 8ZT 63 # 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 8ZT CAM OAN SING N N 1 8ZT CAM CAL SING N N 2 8ZT OAN CAO SING N N 3 8ZT CAL NAK SING N N 4 8ZT CAO CAP SING N N 5 8ZT NAK CAP SING N N 6 8ZT NAK CAJ SING N N 7 8ZT CAI CAJ DOUB Y N 8 8ZT CAI CAH SING Y N 9 8ZT CAJ CAQ SING Y N 10 8ZT NAG CAH SING N N 11 8ZT NAG CAF SING N N 12 8ZT NAE CAF DOUB Y N 13 8ZT NAE CAD SING Y N 14 8ZT CAH CAY DOUB Y N 15 8ZT CAF SAZ SING Y N 16 8ZT CAD CAC DOUB Y N 17 8ZT CAQ CAR DOUB Y N 18 8ZT CAY CAR SING Y N 19 8ZT CAC SAZ SING Y N 20 8ZT CAC CAB SING N N 21 8ZT CAR NAS SING N N 22 8ZT CBI CBH SING N N 23 8ZT NBA CAB SING N N 24 8ZT NBA CBB SING N N 25 8ZT CAB OAA DOUB N N 26 8ZT NAS CAT SING N N 27 8ZT NAS CAX SING N N 28 8ZT CBH CBB DOUB Y N 29 8ZT CBH CBG SING Y N 30 8ZT CBB CBC SING Y N 31 8ZT CAT CAU SING N N 32 8ZT CAX CAW SING N N 33 8ZT CBG CBF DOUB Y N 34 8ZT CBC CLB SING N N 35 8ZT CBC CBE DOUB Y N 36 8ZT CAU OAV SING N N 37 8ZT CAW OAV SING N N 38 8ZT CBF CBE SING Y N 39 8ZT CAL H1 SING N N 40 8ZT CAL H2 SING N N 41 8ZT CAM H3 SING N N 42 8ZT CAM H4 SING N N 43 8ZT CAO H5 SING N N 44 8ZT CAO H6 SING N N 45 8ZT CAP H7 SING N N 46 8ZT CAP H8 SING N N 47 8ZT CAI H9 SING N N 48 8ZT CAQ H10 SING N N 49 8ZT CAT H11 SING N N 50 8ZT CAT H12 SING N N 51 8ZT CAU H13 SING N N 52 8ZT CAU H14 SING N N 53 8ZT CAW H15 SING N N 54 8ZT CAW H16 SING N N 55 8ZT CAX H17 SING N N 56 8ZT CAX H18 SING N N 57 8ZT CAY H19 SING N N 58 8ZT NAG H20 SING N N 59 8ZT CAD H21 SING N N 60 8ZT NBA H22 SING N N 61 8ZT CBE H23 SING N N 62 8ZT CBF H24 SING N N 63 8ZT CBG H25 SING N N 64 8ZT CBI H26 SING N N 65 8ZT CBI H27 SING N N 66 8ZT CBI H28 SING N N 67 # 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 8ZT InChI InChI 1.03 "InChI=1S/C25H28ClN5O3S/c1-17-3-2-4-21(26)23(17)29-24(32)22-16-27-25(35-22)28-18-13-19(30-5-9-33-10-6-30)15-20(14-18)31-7-11-34-12-8-31/h2-4,13-16H,5-12H2,1H3,(H,27,28)(H,29,32)" 8ZT InChIKey InChI 1.03 FISCIEKUXURIRB-UHFFFAOYSA-N 8ZT SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2" 8ZT SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2" 8ZT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)Cl" 8ZT SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)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 8ZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)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 8ZT "Create component" 2017-03-31 EBI 8ZT "Initial release" 2017-06-07 RCSB #