data_90Z # _chem_comp.id 90Z _chem_comp.name "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 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 542.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90Z _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 5NK8 _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 90Z CAS C1 C 0 1 N N N 115.740 12.519 43.204 5.309 -0.977 1.037 CAS 90Z 1 90Z CAT C2 C 0 1 N N N 114.708 11.968 42.284 6.102 -2.274 0.901 CAT 90Z 2 90Z CAU C3 C 0 1 N N N 114.400 13.039 41.282 5.273 -3.302 0.121 CAU 90Z 3 90Z CAV C4 C 0 1 N N N 113.431 11.748 43.101 6.313 -2.841 2.323 CAV 90Z 4 90Z NAW N1 N 0 1 N N N 115.122 10.856 41.431 7.402 -2.082 0.294 NAW 90Z 5 90Z OAX O1 O 0 1 N N N 114.295 9.906 41.357 8.459 -1.917 1.291 OAX 90Z 6 90Z CAY C5 C 0 1 N N N 116.560 10.490 41.369 7.559 -1.175 -0.824 CAY 90Z 7 90Z CAZ C6 C 0 1 N N N 117.036 11.101 40.086 7.186 -1.856 -2.147 CAZ 90Z 8 90Z CBA C7 C 0 1 N N N 116.820 8.987 41.306 9.049 -0.778 -0.919 CBA 90Z 9 90Z CBB C8 C 0 1 N N N 117.395 11.051 42.446 6.750 0.110 -0.667 CBB 90Z 10 90Z CAR C9 C 0 1 N N N 117.127 12.449 42.678 5.305 -0.214 -0.288 CAR 90Z 11 90Z NAQ N2 N 0 1 N N N 118.111 12.988 43.626 4.556 1.038 -0.122 NAQ 90Z 12 90Z CAP C10 C 0 1 N N N 118.972 13.980 43.342 3.218 1.050 -0.287 CAP 90Z 13 90Z OBC O2 O 0 1 N N N 119.031 14.446 42.236 2.632 0.025 -0.573 OBC 90Z 14 90Z CAO C11 C 0 1 Y N N 119.904 14.316 44.352 2.464 2.311 -0.120 CAO 90Z 15 90Z CBD C12 C 0 1 Y N N 121.262 14.463 44.111 1.080 2.325 -0.285 CBD 90Z 16 90Z CAN C13 C 0 1 Y N N 119.509 14.475 45.640 3.136 3.491 0.208 CAN 90Z 17 90Z CAM C14 C 0 1 Y N N 120.410 14.732 46.646 2.430 4.666 0.364 CAM 90Z 18 90Z CAL C15 C 0 1 Y N N 121.749 14.854 46.365 1.058 4.681 0.196 CAL 90Z 19 90Z CAK C16 C 0 1 Y N N 122.202 14.733 45.090 0.379 3.512 -0.127 CAK 90Z 20 90Z NAJ N3 N 0 1 N N N 123.493 14.827 44.776 -1.009 3.531 -0.291 NAJ 90Z 21 90Z CAI C17 C 0 1 Y N N 124.490 15.296 45.517 -1.746 2.386 -0.069 CAI 90Z 22 90Z SBE S1 S 0 1 Y N N 124.472 15.933 47.091 -3.417 2.227 -0.387 SBE 90Z 23 90Z NAH N4 N 0 1 Y N N 125.749 15.364 45.110 -1.264 1.274 0.407 NAH 90Z 24 90Z CAG C18 C 0 1 Y N N 126.600 15.871 46.002 -2.096 0.276 0.559 CAG 90Z 25 90Z CAF C19 C 0 1 Y N N 126.060 16.271 47.156 -3.380 0.560 0.182 CAF 90Z 26 90Z CAE C20 C 0 1 N N N 126.683 16.797 48.236 -4.517 -0.358 0.237 CAE 90Z 27 90Z OBF O3 O 0 1 N N N 126.011 16.928 49.211 -4.364 -1.492 0.653 OBF 90Z 28 90Z NAD N5 N 0 1 N N N 128.002 17.091 48.209 -5.734 0.052 -0.172 NAD 90Z 29 90Z CAC C21 C 0 1 Y N N 128.607 17.592 49.282 -6.844 -0.784 -0.012 CAC 90Z 30 90Z CAB C22 C 0 1 Y N N 128.920 16.738 50.314 -6.803 -2.094 -0.477 CAB 90Z 31 90Z CLA CL1 CL 0 0 N N N 128.619 15.157 50.220 -5.374 -2.694 -1.259 CLA 90Z 32 90Z CBK C23 C 0 1 Y N N 129.551 17.196 51.461 -7.901 -2.917 -0.317 CBK 90Z 33 90Z CBJ C24 C 0 1 Y N N 129.856 18.534 51.584 -9.040 -2.439 0.306 CBJ 90Z 34 90Z CBI C25 C 0 1 Y N N 129.531 19.374 50.532 -9.083 -1.137 0.770 CBI 90Z 35 90Z CBG C26 C 0 1 Y N N 128.901 18.957 49.379 -7.987 -0.310 0.617 CBG 90Z 36 90Z CBH C27 C 0 1 N N N 128.597 19.899 48.379 -8.034 1.107 1.129 CBH 90Z 37 90Z H1 H1 H 0 1 N N N 115.499 13.574 43.400 4.281 -1.208 1.325 H1 90Z 38 90Z H2 H2 H 0 1 N N N 115.700 11.952 44.146 5.761 -0.354 1.813 H2 90Z 39 90Z H3 H3 H 0 1 N N N 114.070 13.948 41.806 4.316 -3.451 0.621 H3 90Z 40 90Z H4 H4 H 0 1 N N N 115.303 13.262 40.694 5.102 -2.937 -0.891 H4 90Z 41 90Z H5 H5 H 0 1 N N N 113.601 12.693 40.610 5.812 -4.248 0.080 H5 90Z 42 90Z H6 H6 H 0 1 N N N 113.607 10.966 43.855 5.345 -3.033 2.785 H6 90Z 43 90Z H7 H7 H 0 1 N N N 113.152 12.686 43.604 6.878 -3.772 2.263 H7 90Z 44 90Z H8 H8 H 0 1 N N N 112.617 11.434 42.431 6.865 -2.119 2.924 H8 90Z 45 90Z H9 H9 H 0 1 N N N 113.411 10.250 41.406 9.340 -1.786 0.913 H9 90Z 46 90Z H10 H10 H 0 1 N N N 116.859 12.186 40.108 6.147 -2.183 -2.107 H10 90Z 47 90Z H11 H11 H 0 1 N N N 118.112 10.908 39.965 7.314 -1.150 -2.967 H11 90Z 48 90Z H12 H12 H 0 1 N N N 116.487 10.657 39.243 7.833 -2.719 -2.306 H12 90Z 49 90Z H13 H13 H 0 1 N N N 116.478 8.516 42.239 9.654 -1.671 -1.074 H13 90Z 50 90Z H14 H14 H 0 1 N N N 116.272 8.556 40.455 9.190 -0.094 -1.755 H14 90Z 51 90Z H15 H15 H 0 1 N N N 117.897 8.806 41.178 9.354 -0.289 0.006 H15 90Z 52 90Z H16 H16 H 0 1 N N N 117.196 10.494 43.374 7.199 0.730 0.113 H16 90Z 53 90Z H17 H17 H 0 1 N N N 118.453 10.935 42.169 6.761 0.665 -1.608 H17 90Z 54 90Z H18 H18 H 0 1 N N N 117.186 13.005 41.730 4.832 -0.808 -1.066 H18 90Z 55 90Z H19 H19 H 0 1 N N N 118.142 12.591 44.543 5.024 1.857 0.106 H19 90Z 56 90Z H20 H20 H 0 1 N N N 121.608 14.360 43.093 0.555 1.415 -0.536 H20 90Z 57 90Z H21 H21 H 0 1 N N N 118.459 14.398 45.881 4.207 3.483 0.341 H21 90Z 58 90Z H22 H22 H 0 1 N N N 120.063 14.839 47.663 2.951 5.577 0.619 H22 90Z 59 90Z H23 H23 H 0 1 N N N 122.448 15.048 47.165 0.510 5.604 0.320 H23 90Z 60 90Z H24 H24 H 0 1 N N N 123.744 14.502 43.864 -1.454 4.350 -0.560 H24 90Z 61 90Z H25 H25 H 0 1 N N N 127.659 15.953 45.804 -1.796 -0.687 0.945 H25 90Z 62 90Z H26 H26 H 0 1 N N N 128.528 16.930 47.374 -5.840 0.926 -0.578 H26 90Z 63 90Z H27 H27 H 0 1 N N N 129.802 16.507 52.254 -7.871 -3.934 -0.678 H27 90Z 64 90Z H28 H28 H 0 1 N N N 130.334 18.916 52.474 -9.897 -3.084 0.430 H28 90Z 65 90Z H29 H29 H 0 1 N N N 129.787 20.420 50.620 -9.974 -0.767 1.256 H29 90Z 66 90Z H30 H30 H 0 1 N N N 127.595 20.315 48.559 -8.413 1.763 0.346 H30 90Z 67 90Z H31 H31 H 0 1 N N N 129.340 20.710 48.402 -8.691 1.158 1.997 H31 90Z 68 90Z H32 H32 H 0 1 N N N 128.619 19.409 47.395 -7.030 1.423 1.414 H32 90Z 69 # 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 90Z CAZ CAY SING N N 1 90Z CAU CAT SING N N 2 90Z CBA CAY SING N N 3 90Z OAX NAW SING N N 4 90Z CAY NAW SING N N 5 90Z CAY CBB SING N N 6 90Z NAW CAT SING N N 7 90Z OBC CAP DOUB N N 8 90Z CAT CAV SING N N 9 90Z CAT CAS SING N N 10 90Z CBB CAR SING N N 11 90Z CAR CAS SING N N 12 90Z CAR NAQ SING N N 13 90Z CAP NAQ SING N N 14 90Z CAP CAO SING N N 15 90Z CBD CAO DOUB Y N 16 90Z CBD CAK SING Y N 17 90Z CAO CAN SING Y N 18 90Z NAJ CAK SING N N 19 90Z NAJ CAI SING N N 20 90Z CAK CAL DOUB Y N 21 90Z NAH CAI DOUB Y N 22 90Z NAH CAG SING Y N 23 90Z CAI SBE SING Y N 24 90Z CAN CAM DOUB Y N 25 90Z CAG CAF DOUB Y N 26 90Z CAL CAM SING Y N 27 90Z SBE CAF SING Y N 28 90Z CAF CAE SING N N 29 90Z NAD CAE SING N N 30 90Z NAD CAC SING N N 31 90Z CAE OBF DOUB N N 32 90Z CBH CBG SING N N 33 90Z CAC CBG DOUB Y N 34 90Z CAC CAB SING Y N 35 90Z CBG CBI SING Y N 36 90Z CLA CAB SING N N 37 90Z CAB CBK DOUB Y N 38 90Z CBI CBJ DOUB Y N 39 90Z CBK CBJ SING Y N 40 90Z CAS H1 SING N N 41 90Z CAS H2 SING N N 42 90Z CAU H3 SING N N 43 90Z CAU H4 SING N N 44 90Z CAU H5 SING N N 45 90Z CAV H6 SING N N 46 90Z CAV H7 SING N N 47 90Z CAV H8 SING N N 48 90Z OAX H9 SING N N 49 90Z CAZ H10 SING N N 50 90Z CAZ H11 SING N N 51 90Z CAZ H12 SING N N 52 90Z CBA H13 SING N N 53 90Z CBA H14 SING N N 54 90Z CBA H15 SING N N 55 90Z CBB H16 SING N N 56 90Z CBB H17 SING N N 57 90Z CAR H18 SING N N 58 90Z NAQ H19 SING N N 59 90Z CBD H20 SING N N 60 90Z CAN H21 SING N N 61 90Z CAM H22 SING N N 62 90Z CAL H23 SING N N 63 90Z NAJ H24 SING N N 64 90Z CAG H25 SING N N 65 90Z NAD H26 SING N N 66 90Z CBK H27 SING N N 67 90Z CBJ H28 SING N N 68 90Z CBI H29 SING N N 69 90Z CBH H30 SING N N 70 90Z CBH H31 SING N N 71 90Z CBH H32 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 90Z InChI InChI 1.03 "InChI=1S/C27H32ClN5O3S/c1-16-8-6-11-20(28)22(16)32-24(35)21-15-29-25(37-21)31-18-10-7-9-17(12-18)23(34)30-19-13-26(2,3)33(36)27(4,5)14-19/h6-12,15,19,36H,13-14H2,1-5H3,(H,29,31)(H,30,34)(H,32,35)" 90Z InChIKey InChI 1.03 NBHNLUWASSBGER-UHFFFAOYSA-N 90Z SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)nc2" 90Z SMILES CACTVS 3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)nc2" 90Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CC(N(C(C4)(C)C)O)(C)C)Cl" 90Z SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CC(N(C(C4)(C)C)O)(C)C)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 90Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]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 90Z "Create component" 2017-03-31 EBI 90Z "Other modification" 2017-05-03 EBI 90Z "Initial release" 2017-06-07 RCSB #