data_8ZQ # _chem_comp.id 8ZQ _chem_comp.name "2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 Cl N6 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 561.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZQ _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 5NKH _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 8ZQ CAZ C1 C 0 1 N N N 117.002 13.757 42.174 -6.823 -3.550 1.034 CAZ 8ZQ 1 8ZQ CBA C2 C 0 1 N N N 115.945 12.919 41.605 -8.163 -4.256 0.814 CBA 8ZQ 2 8ZQ NBB N1 N 0 1 N N N 115.758 11.686 42.375 -8.287 -4.645 -0.596 NBB 8ZQ 3 8ZQ CBC C3 C 0 1 N N N 116.914 10.917 42.160 -8.267 -3.469 -1.475 CBC 8ZQ 4 8ZQ CBD C4 C 0 1 N N N 117.948 11.657 42.932 -6.931 -2.740 -1.324 CBD 8ZQ 5 8ZQ CAY C5 C 0 1 N N N 118.194 12.940 42.297 -6.750 -2.312 0.136 CAY 8ZQ 6 8ZQ NAX N2 N 0 1 N N N 118.934 13.519 43.312 -5.446 -1.665 0.299 NAX 8ZQ 7 8ZQ CAW C6 C 0 1 N N N 119.425 14.682 43.284 -5.310 -0.349 0.039 CAW 8ZQ 8 8ZQ OBE O1 O 0 1 N N N 119.456 15.333 42.270 -6.269 0.300 -0.330 OBE 8ZQ 9 8ZQ CAV C7 C 0 1 Y N N 120.242 14.911 44.403 -3.994 0.305 0.204 CAV 8ZQ 10 8ZQ CBF C8 C 0 1 Y N N 121.606 14.684 44.290 -2.891 -0.441 0.623 CBF 8ZQ 11 8ZQ CAU C9 C 0 1 Y N N 119.762 15.322 45.608 -3.852 1.665 -0.064 CAU 8ZQ 12 8ZQ CAM C10 C 0 1 Y N N 120.612 15.515 46.678 -2.612 2.277 0.091 CAM 8ZQ 13 8ZQ CAN C11 C 0 1 Y N N 120.141 15.994 47.931 -2.457 3.724 -0.193 CAN 8ZQ 14 8ZQ CAO C12 C 0 1 Y N N 120.858 17.006 48.590 -2.934 4.257 -1.388 CAO 8ZQ 15 8ZQ CAP C13 C 0 1 Y N N 120.422 17.507 49.806 -2.788 5.605 -1.648 CAP 8ZQ 16 8ZQ CAQ C14 C 0 1 Y N N 119.271 17.051 50.393 -2.169 6.431 -0.725 CAQ 8ZQ 17 8ZQ CAR C15 C 0 1 Y N N 118.576 16.105 49.760 -1.693 5.914 0.464 CAR 8ZQ 18 8ZQ CAS C16 C 0 1 Y N N 118.971 15.601 48.564 -1.837 4.562 0.741 CAS 8ZQ 19 8ZQ NAT N3 N 0 1 N N N 118.246 14.705 47.986 -1.362 4.039 1.944 NAT 8ZQ 20 8ZQ CAL C17 C 0 1 Y N N 121.967 15.253 46.503 -1.515 1.528 0.515 CAL 8ZQ 21 8ZQ CAK C18 C 0 1 Y N N 122.512 14.849 45.305 -1.657 0.173 0.777 CAK 8ZQ 22 8ZQ NAJ N4 N 0 1 N N N 123.836 14.598 45.029 -0.553 -0.575 1.197 NAJ 8ZQ 23 8ZQ CAI C19 C 0 1 Y N N 124.884 15.100 45.724 0.692 -0.333 0.654 CAI 8ZQ 24 8ZQ SBG S1 S 0 1 Y N N 124.849 15.891 47.279 2.131 -1.128 1.124 SBG 8ZQ 25 8ZQ NAH N5 N 0 1 Y N N 126.152 15.108 45.300 0.934 0.528 -0.292 NAH 8ZQ 26 8ZQ CAG C20 C 0 1 Y N N 127.076 15.651 46.119 2.173 0.639 -0.699 CAG 8ZQ 27 8ZQ CAF C21 C 0 1 Y N N 126.610 16.159 47.272 3.047 -0.190 -0.052 CAF 8ZQ 28 8ZQ CAE C22 C 0 1 N N N 127.207 16.741 48.314 4.486 -0.284 -0.296 CAE 8ZQ 29 8ZQ OBH O2 O 0 1 N N N 126.546 16.956 49.287 5.007 0.420 -1.143 OBH 8ZQ 30 8ZQ NAD N6 N 0 1 N N N 128.517 17.049 48.285 5.235 -1.148 0.416 NAD 8ZQ 31 8ZQ CAC C23 C 0 1 Y N N 129.131 17.643 49.368 6.627 -1.155 0.268 CAC 8ZQ 32 8ZQ CAB C24 C 0 1 Y N N 129.516 16.845 50.429 7.192 -1.302 -0.993 CAB 8ZQ 33 8ZQ CL CL1 CL 0 0 N N N 129.269 15.136 50.399 6.173 -1.477 -2.388 CL 8ZQ 34 8ZQ CBM C25 C 0 1 Y N N 130.137 17.391 51.523 8.566 -1.307 -1.136 CBM 8ZQ 35 8ZQ CBL C26 C 0 1 Y N N 130.415 18.729 51.520 9.379 -1.168 -0.025 CBL 8ZQ 36 8ZQ CBK C27 C 0 1 Y N N 130.011 19.530 50.472 8.819 -1.022 1.231 CBK 8ZQ 37 8ZQ CBI C28 C 0 1 Y N N 129.383 19.013 49.366 7.445 -1.010 1.380 CBI 8ZQ 38 8ZQ CBJ C29 C 0 1 N N N 129.011 19.908 48.244 6.836 -0.844 2.748 CBJ 8ZQ 39 8ZQ H1 H1 H 0 1 N N N 117.200 14.612 41.511 -6.738 -3.248 2.078 H1 8ZQ 40 8ZQ H2 H2 H 0 1 N N N 116.696 14.125 43.164 -6.008 -4.229 0.785 H2 8ZQ 41 8ZQ H3 H3 H 0 1 N N N 115.002 13.486 41.605 -8.212 -5.146 1.442 H3 8ZQ 42 8ZQ H4 H4 H 0 1 N N N 116.216 12.656 40.572 -8.977 -3.581 1.078 H4 8ZQ 43 8ZQ H5 H5 H 0 1 N N N 115.656 11.896 43.347 -7.565 -5.302 -0.855 H5 8ZQ 44 8ZQ H7 H7 H 0 1 N N N 116.787 9.895 42.545 -8.392 -3.787 -2.510 H7 8ZQ 45 8ZQ H8 H8 H 0 1 N N N 117.170 10.877 41.091 -9.081 -2.797 -1.201 H8 8ZQ 46 8ZQ H9 H9 H 0 1 N N N 117.593 11.818 43.961 -6.117 -3.406 -1.611 H9 8ZQ 47 8ZQ H10 H10 H 0 1 N N N 118.880 11.072 42.953 -6.922 -1.858 -1.965 H10 8ZQ 48 8ZQ H11 H11 H 0 1 N N N 118.741 12.844 41.348 -7.542 -1.615 0.412 H11 8ZQ 49 8ZQ H12 H12 H 0 1 N N N 119.093 12.973 44.134 -4.681 -2.183 0.594 H12 8ZQ 50 8ZQ H13 H13 H 0 1 N N N 121.981 14.353 43.333 -2.999 -1.496 0.827 H13 8ZQ 51 8ZQ H14 H14 H 0 1 N N N 118.703 15.499 45.729 -4.703 2.243 -0.393 H14 8ZQ 52 8ZQ H15 H15 H 0 1 N N N 121.760 17.398 48.144 -3.417 3.617 -2.111 H15 8ZQ 53 8ZQ H16 H16 H 0 1 N N N 121.001 18.272 50.301 -3.158 6.017 -2.575 H16 8ZQ 54 8ZQ H17 H17 H 0 1 N N N 118.936 17.446 51.341 -2.059 7.484 -0.936 H17 8ZQ 55 8ZQ H18 H18 H 0 1 N N N 117.671 15.729 50.213 -1.211 6.563 1.180 H18 8ZQ 56 8ZQ H19 H19 H 0 1 N N N 117.439 14.517 48.546 -1.462 3.093 2.134 H19 8ZQ 57 8ZQ H20 H20 H 0 1 N N N 117.958 15.038 47.088 -0.933 4.622 2.590 H20 8ZQ 58 8ZQ H21 H21 H 0 1 N N N 122.625 15.373 47.351 -0.553 2.003 0.636 H21 8ZQ 59 8ZQ H22 H22 H 0 1 N N N 124.040 13.998 44.255 -0.663 -1.265 1.871 H22 8ZQ 60 8ZQ H23 H23 H 0 1 N N N 128.125 15.676 45.864 2.477 1.324 -1.477 H23 8ZQ 61 8ZQ H24 H24 H 0 1 N N N 129.053 16.844 47.466 4.810 -1.766 1.031 H24 8ZQ 62 8ZQ H25 H25 H 0 1 N N N 130.401 16.776 52.370 9.007 -1.421 -2.115 H25 8ZQ 63 8ZQ H26 H26 H 0 1 N N N 130.957 19.164 52.347 10.453 -1.173 -0.139 H26 8ZQ 64 8ZQ H27 H27 H 0 1 N N N 130.194 20.593 50.523 9.456 -0.914 2.096 H27 8ZQ 65 8ZQ H28 H28 H 0 1 N N N 127.997 20.301 48.408 6.698 -1.824 3.205 H28 8ZQ 66 8ZQ H29 H29 H 0 1 N N N 129.724 20.744 48.190 7.499 -0.243 3.371 H29 8ZQ 67 8ZQ H30 H30 H 0 1 N N N 129.037 19.343 47.300 5.871 -0.346 2.659 H30 8ZQ 68 # 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 8ZQ CBA CAZ SING N N 1 8ZQ CBA NBB SING N N 2 8ZQ CBC NBB SING N N 3 8ZQ CBC CBD SING N N 4 8ZQ CAZ CAY SING N N 5 8ZQ OBE CAW DOUB N N 6 8ZQ CAY CBD SING N N 7 8ZQ CAY NAX SING N N 8 8ZQ CAW NAX SING N N 9 8ZQ CAW CAV SING N N 10 8ZQ CBF CAV DOUB Y N 11 8ZQ CBF CAK SING Y N 12 8ZQ CAV CAU SING Y N 13 8ZQ NAJ CAK SING N N 14 8ZQ NAJ CAI SING N N 15 8ZQ NAH CAI DOUB Y N 16 8ZQ NAH CAG SING Y N 17 8ZQ CAK CAL DOUB Y N 18 8ZQ CAU CAM DOUB Y N 19 8ZQ CAI SBG SING Y N 20 8ZQ CAG CAF DOUB Y N 21 8ZQ CAL CAM SING Y N 22 8ZQ CAM CAN SING N N 23 8ZQ CAF SBG SING Y N 24 8ZQ CAF CAE SING N N 25 8ZQ CAN CAS DOUB Y N 26 8ZQ CAN CAO SING Y N 27 8ZQ NAT CAS SING N N 28 8ZQ CBJ CBI SING N N 29 8ZQ NAD CAE SING N N 30 8ZQ NAD CAC SING N N 31 8ZQ CAE OBH DOUB N N 32 8ZQ CAS CAR SING Y N 33 8ZQ CAO CAP DOUB Y N 34 8ZQ CBI CAC DOUB Y N 35 8ZQ CBI CBK SING Y N 36 8ZQ CAC CAB SING Y N 37 8ZQ CAR CAQ DOUB Y N 38 8ZQ CAP CAQ SING Y N 39 8ZQ CL CAB SING N N 40 8ZQ CAB CBM DOUB Y N 41 8ZQ CBK CBL DOUB Y N 42 8ZQ CBL CBM SING Y N 43 8ZQ CAZ H1 SING N N 44 8ZQ CAZ H2 SING N N 45 8ZQ CBA H3 SING N N 46 8ZQ CBA H4 SING N N 47 8ZQ NBB H5 SING N N 48 8ZQ CBC H7 SING N N 49 8ZQ CBC H8 SING N N 50 8ZQ CBD H9 SING N N 51 8ZQ CBD H10 SING N N 52 8ZQ CAY H11 SING N N 53 8ZQ NAX H12 SING N N 54 8ZQ CBF H13 SING N N 55 8ZQ CAU H14 SING N N 56 8ZQ CAO H15 SING N N 57 8ZQ CAP H16 SING N N 58 8ZQ CAQ H17 SING N N 59 8ZQ CAR H18 SING N N 60 8ZQ NAT H19 SING N N 61 8ZQ NAT H20 SING N N 62 8ZQ CAL H21 SING N N 63 8ZQ NAJ H22 SING N N 64 8ZQ CAG H23 SING N N 65 8ZQ NAD H24 SING N N 66 8ZQ CBM H25 SING N N 67 8ZQ CBL H26 SING N N 68 8ZQ CBK H27 SING N N 69 8ZQ CBJ H28 SING N N 70 8ZQ CBJ H29 SING N N 71 8ZQ CBJ H30 SING N N 72 # 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 8ZQ InChI InChI 1.03 "InChI=1S/C29H29ClN6O2S/c1-17-5-4-7-23(30)26(17)36-28(38)25-16-33-29(39-25)35-21-14-18(22-6-2-3-8-24(22)31)13-19(15-21)27(37)34-20-9-11-32-12-10-20/h2-8,13-16,20,32H,9-12,31H2,1H3,(H,33,35)(H,34,37)(H,36,38)" 8ZQ InChIKey InChI 1.03 IPDDCJRBTYYNRD-UHFFFAOYSA-N 8ZQ SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2" 8ZQ SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2" 8ZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(=O)NC4CCNCC4)c5ccccc5N)Cl" 8ZQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(=O)NC4CCNCC4)c5ccccc5N)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 8ZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-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 8ZQ "Create component" 2017-03-31 EBI 8ZQ "Initial release" 2017-06-07 RCSB #