data_90B # _chem_comp.id 90B _chem_comp.name "2-[[3-bromanyl-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 "C23 H23 Br Cl 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 548.883 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90B _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 5NKE _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 90B CAT C1 C 0 1 N N N 116.933 14.001 42.265 6.376 3.159 -1.189 CAT 90B 1 90B CAU C2 C 0 1 N N N 115.983 13.306 43.156 6.778 4.635 -1.245 CAU 90B 2 90B NAV N1 N 0 1 N N N 115.858 11.891 42.838 7.025 5.128 0.115 NAV 90B 3 90B CAW C3 C 0 1 N N N 116.996 11.311 42.158 5.813 5.040 0.940 CAW 90B 4 90B CAX C4 C 0 1 N N N 118.235 11.939 42.688 5.381 3.577 1.061 CAX 90B 5 90B CAS C5 C 0 1 N N N 118.260 13.324 42.269 5.113 3.012 -0.336 CAS 90B 6 90B NAR N2 N 0 1 N N N 119.154 13.798 43.261 4.756 1.595 -0.231 NAR 90B 7 90B CAQ C6 C 0 1 N N N 119.508 14.985 43.631 3.479 1.237 0.011 CAQ 90B 8 90B OAY O1 O 0 1 N N N 118.966 15.969 43.373 2.624 2.091 0.142 OAY 90B 9 90B CAP C7 C 0 1 Y N N 120.489 15.082 44.570 3.119 -0.193 0.117 CAP 90B 10 90B CAZ C8 C 0 1 Y N N 121.830 14.993 44.340 1.798 -0.565 0.362 CAZ 90B 11 90B CAO C9 C 0 1 Y N N 120.042 15.356 45.770 4.100 -1.175 -0.032 CAO 90B 12 90B CAM C10 C 0 1 Y N N 120.856 15.487 46.800 3.761 -2.510 0.068 CAM 90B 13 90B BR BR1 BR 0 0 N N N 119.938 15.932 48.267 5.092 -3.838 -0.134 BR 90B 14 90B CAL C11 C 0 1 Y N N 122.228 15.381 46.613 2.451 -2.879 0.316 CAL 90B 15 90B CAK C12 C 0 1 Y N N 122.725 15.132 45.367 1.467 -1.908 0.461 CAK 90B 16 90B NAJ N3 N 0 1 N N N 124.014 15.026 45.089 0.144 -2.286 0.706 NAJ 90B 17 90B CAI C13 C 0 1 Y N N 125.015 15.541 45.799 -0.892 -1.458 0.325 CAI 90B 18 90B SBA S1 S 0 1 Y N N 124.986 16.350 47.346 -2.538 -1.718 0.707 SBA 90B 19 90B NAH N4 N 0 1 Y N N 126.282 15.530 45.410 -0.752 -0.367 -0.371 NAH 90B 20 90B CAG C14 C 0 1 Y N N 127.147 16.055 46.271 -1.837 0.310 -0.651 CAG 90B 21 90B CAF C15 C 0 1 Y N N 126.675 16.575 47.397 -2.983 -0.247 -0.154 CAF 90B 22 90B CAE C16 C 0 1 N N N 127.258 17.164 48.458 -4.336 0.286 -0.307 CAE 90B 23 90B OBB O2 O 0 1 N N N 126.559 17.301 49.413 -4.518 1.317 -0.929 OBB 90B 24 90B NAD N5 N 0 1 N N N 128.521 17.520 48.463 -5.382 -0.365 0.240 NAD 90B 25 90B CAC C17 C 0 1 Y N N 129.099 18.094 49.543 -6.687 0.079 -0.003 CAC 90B 26 90B CAB C18 C 0 1 Y N N 129.472 17.279 50.592 -7.021 1.411 0.215 CAB 90B 27 90B CL CL1 CL 0 0 N N N 129.266 15.605 50.596 -5.822 2.526 0.791 CL 90B 28 90B CBG C19 C 0 1 Y N N 130.085 17.826 51.696 -8.311 1.845 -0.026 CBG 90B 29 90B CBF C20 C 0 1 Y N N 130.339 19.173 51.740 -9.267 0.958 -0.485 CBF 90B 30 90B CBE C21 C 0 1 Y N N 129.941 19.963 50.678 -8.936 -0.367 -0.704 CBE 90B 31 90B CBC C22 C 0 1 Y N N 129.344 19.458 49.559 -7.648 -0.807 -0.469 CBC 90B 32 90B CBD C23 C 0 1 N N N 128.975 20.382 48.476 -7.288 -2.250 -0.714 CBD 90B 33 90B H1 H1 H 0 1 N N N 117.057 15.038 42.610 6.177 2.797 -2.198 H1 90B 34 90B H2 H2 H 0 1 N N N 116.532 14.001 41.241 7.184 2.578 -0.746 H2 90B 35 90B H3 H3 H 0 1 N N N 116.335 13.405 44.194 7.685 4.741 -1.840 H3 90B 36 90B H4 H4 H 0 1 N N N 114.995 13.779 43.057 5.974 5.213 -1.701 H4 90B 37 90B H5 H5 H 0 1 N N N 115.055 11.775 42.253 7.383 6.071 0.099 H5 90B 38 90B H7 H7 H 0 1 N N N 116.918 11.500 41.077 6.018 5.442 1.932 H7 90B 39 90B H8 H8 H 0 1 N N N 117.023 10.226 42.340 5.014 5.617 0.474 H8 90B 40 90B H9 H9 H 0 1 N N N 118.239 11.883 43.787 6.174 3.003 1.540 H9 90B 41 90B H10 H10 H 0 1 N N N 119.117 11.415 42.291 4.473 3.514 1.661 H10 90B 42 90B H11 H11 H 0 1 N N N 118.715 13.407 41.271 4.293 3.561 -0.800 H11 90B 43 90B H12 H12 H 0 1 N N N 119.601 13.068 43.779 5.439 0.914 -0.335 H12 90B 44 90B H13 H13 H 0 1 N N N 122.190 14.811 43.338 1.034 0.190 0.474 H13 90B 45 90B H14 H14 H 0 1 N N N 118.979 15.478 45.920 5.124 -0.891 -0.226 H14 90B 46 90B H15 H15 H 0 1 N N N 122.899 15.495 47.451 2.192 -3.924 0.393 H15 90B 47 90B H16 H16 H 0 1 N N N 124.259 14.510 44.268 -0.047 -3.131 1.144 H16 90B 48 90B H17 H17 H 0 1 N N N 128.206 16.058 46.060 -1.828 1.226 -1.221 H17 90B 49 90B H18 H18 H 0 1 N N N 129.073 17.362 47.644 -5.231 -1.140 0.802 H18 90B 50 90B H19 H19 H 0 1 N N N 130.366 17.195 52.527 -8.572 2.880 0.144 H19 90B 51 90B H20 H20 H 0 1 N N N 130.842 19.609 52.590 -10.274 1.300 -0.673 H20 90B 52 90B H21 H21 H 0 1 N N N 130.110 21.028 50.736 -9.685 -1.058 -1.062 H21 90B 53 90B H22 H22 H 0 1 N N N 127.956 20.760 48.647 -7.459 -2.826 0.196 H22 90B 54 90B H23 H23 H 0 1 N N N 129.681 21.225 48.457 -7.906 -2.648 -1.518 H23 90B 55 90B H24 H24 H 0 1 N N N 129.012 19.852 47.513 -6.237 -2.320 -0.995 H24 90B 56 # 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 90B CAW CAX SING N N 1 90B CAW NAV SING N N 2 90B CAT CAS SING N N 3 90B CAT CAU SING N N 4 90B CAS CAX SING N N 5 90B CAS NAR SING N N 6 90B NAV CAU SING N N 7 90B NAR CAQ SING N N 8 90B OAY CAQ DOUB N N 9 90B CAQ CAP SING N N 10 90B CAZ CAP DOUB Y N 11 90B CAZ CAK SING Y N 12 90B CAP CAO SING Y N 13 90B NAJ CAK SING N N 14 90B NAJ CAI SING N N 15 90B CAK CAL DOUB Y N 16 90B NAH CAI DOUB Y N 17 90B NAH CAG SING Y N 18 90B CAO CAM DOUB Y N 19 90B CAI SBA SING Y N 20 90B CAG CAF DOUB Y N 21 90B CAL CAM SING Y N 22 90B CAM BR SING N N 23 90B SBA CAF SING Y N 24 90B CAF CAE SING N N 25 90B CAE NAD SING N N 26 90B CAE OBB DOUB N N 27 90B NAD CAC SING N N 28 90B CBD CBC SING N N 29 90B CAC CBC DOUB Y N 30 90B CAC CAB SING Y N 31 90B CBC CBE SING Y N 32 90B CAB CL SING N N 33 90B CAB CBG DOUB Y N 34 90B CBE CBF DOUB Y N 35 90B CBG CBF SING Y N 36 90B CAT H1 SING N N 37 90B CAT H2 SING N N 38 90B CAU H3 SING N N 39 90B CAU H4 SING N N 40 90B NAV H5 SING N N 41 90B CAW H7 SING N N 42 90B CAW H8 SING N N 43 90B CAX H9 SING N N 44 90B CAX H10 SING N N 45 90B CAS H11 SING N N 46 90B NAR H12 SING N N 47 90B CAZ H13 SING N N 48 90B CAO H14 SING N N 49 90B CAL H15 SING N N 50 90B NAJ H16 SING N N 51 90B CAG H17 SING N N 52 90B NAD H18 SING N N 53 90B CBG H19 SING N N 54 90B CBF H20 SING N N 55 90B CBE H21 SING N N 56 90B CBD H22 SING N N 57 90B CBD H23 SING N N 58 90B CBD H24 SING N N 59 # 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 90B InChI InChI 1.03 "InChI=1S/C23H23BrClN5O2S/c1-13-3-2-4-18(25)20(13)30-22(32)19-12-27-23(33-19)29-17-10-14(9-15(24)11-17)21(31)28-16-5-7-26-8-6-16/h2-4,9-12,16,26H,5-8H2,1H3,(H,27,29)(H,28,31)(H,30,32)" 90B InChIKey InChI 1.03 QPHLKSOMHMCVPZ-UHFFFAOYSA-N 90B SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2" 90B SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(Br)cc(c3)C(=O)NC4CCNCC4)nc2" 90B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)C(=O)NC4CCNCC4)Cl" 90B SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)Br)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 90B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3-bromanyl-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 90B "Create component" 2017-03-31 EBI 90B "Initial release" 2017-06-07 RCSB #