data_3JT # _chem_comp.id 3JT _chem_comp.name "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 401.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JT _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 4W9E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3JT CAA C1 C 0 1 N N N 13.175 52.496 95.211 8.003 -1.495 -0.273 CAA 3JT 1 3JT CBB C2 C 0 1 N N N 12.586 52.323 93.812 6.528 -1.502 0.133 CBB 3JT 2 3JT CAB C3 C 0 1 N N N 11.272 51.544 93.932 5.791 -2.596 -0.643 CAB 3JT 3 3JT CAC C4 C 0 1 N N N 13.564 51.529 92.932 6.414 -1.777 1.634 CAC 3JT 4 3JT CAN C5 C 0 1 N N N 12.319 53.718 93.288 5.904 -0.142 -0.185 CAN 3JT 5 3JT CAT C6 C 0 1 N N N 11.946 53.671 91.779 4.451 -0.150 0.215 CAT 3JT 6 3JT OAD O1 O 0 1 N N N 10.779 53.426 91.465 3.963 -1.145 0.707 OAD 3JT 7 3JT N N1 N 0 1 N N N 12.901 53.979 90.860 3.695 0.950 0.027 N 3JT 8 3JT CD2 C7 C 0 1 N N N 14.355 54.377 91.009 4.157 2.221 -0.557 CD2 3JT 9 3JT CG C8 C 0 1 N N R 14.672 55.195 89.779 3.182 3.290 -0.003 CG 3JT 10 3JT OD1 O2 O 0 1 N N N 14.273 56.565 89.967 3.551 3.684 1.320 OD1 3JT 11 3JT CB C9 C 0 1 N N N 13.823 54.561 88.705 1.839 2.514 0.002 CB 3JT 12 3JT CA C10 C 0 1 N N S 12.546 54.079 89.401 2.270 1.077 0.365 CA 3JT 13 3JT C C11 C 0 1 N N N 12.123 52.885 88.808 1.458 0.083 -0.425 C 3JT 14 3JT O O3 O 0 1 N N N 12.646 51.820 89.128 2.009 -0.675 -1.195 O 3JT 15 3JT NAR N2 N 0 1 N N N 11.161 53.003 87.851 0.119 0.037 -0.277 NAR 3JT 16 3JT CAM C12 C 0 1 N N N 10.685 51.838 87.111 -0.670 -0.929 -1.045 CAM 3JT 17 3JT CAV C13 C 0 1 Y N N 11.491 51.670 85.951 -2.129 -0.775 -0.698 CAV 3JT 18 3JT CAH C14 C 0 1 Y N N 11.394 50.474 85.237 -2.921 0.099 -1.421 CAH 3JT 19 3JT CAJ C15 C 0 1 Y N N 12.179 50.248 84.107 -4.257 0.244 -1.108 CAJ 3JT 20 3JT CAG C16 C 0 1 Y N N 12.400 52.638 85.491 -2.671 -1.514 0.339 CAG 3JT 21 3JT CAI C17 C 0 1 Y N N 13.181 52.409 84.355 -4.006 -1.378 0.662 CAI 3JT 22 3JT CAW C18 C 0 1 Y N N 13.076 51.219 83.647 -4.809 -0.494 -0.059 CAW 3JT 23 3JT CAX C19 C 0 1 Y N N 13.820 51.003 82.555 -6.240 -0.343 0.282 CAX 3JT 24 3JT SAS S1 S 0 1 Y N N 15.419 51.487 82.314 -7.393 0.716 -0.525 SAS 3JT 25 3JT CAK C20 C 0 1 Y N N 15.537 50.832 80.802 -8.631 0.188 0.529 CAK 3JT 26 3JT NAQ N3 N 0 1 Y N N 14.362 50.257 80.510 -8.169 -0.681 1.365 NAQ 3JT 27 3JT CAL C21 C 0 1 Y N N 13.410 50.346 81.464 -6.897 -0.998 1.263 CAL 3JT 28 3JT H1 H1 H 0 1 N N N 12.472 53.065 95.838 8.084 -1.299 -1.342 H1 3JT 29 3JT H2 H2 H 0 1 N N N 13.349 51.507 95.660 8.528 -0.716 0.280 H2 3JT 30 3JT H3 H3 H 0 1 N N N 14.128 53.041 95.143 8.448 -2.464 -0.047 H3 3JT 31 3JT H4 H4 H 0 1 N N N 10.567 52.107 94.561 6.235 -3.565 -0.417 H4 3JT 32 3JT H5 H5 H 0 1 N N N 10.837 51.402 92.932 4.740 -2.601 -0.354 H5 3JT 33 3JT H6 H6 H 0 1 N N N 11.468 50.563 94.389 5.872 -2.400 -1.712 H6 3JT 34 3JT H7 H7 H 0 1 N N N 13.717 50.529 93.363 6.859 -2.747 1.860 H7 3JT 35 3JT H8 H8 H 0 1 N N N 13.149 51.432 91.918 6.939 -0.999 2.187 H8 3JT 36 3JT H9 H9 H 0 1 N N N 14.527 52.058 92.884 5.363 -1.783 1.923 H9 3JT 37 3JT H10 H10 H 0 1 N N N 13.222 54.333 93.419 6.429 0.637 0.368 H10 3JT 38 3JT H11 H11 H 0 1 N N N 11.487 54.164 93.853 5.985 0.054 -1.254 H11 3JT 39 3JT H12 H12 H 0 1 N N N 14.996 53.484 91.054 5.177 2.437 -0.238 H12 3JT 40 3JT H13 H13 H 0 1 N N N 14.499 54.978 91.919 4.102 2.182 -1.645 H13 3JT 41 3JT H14 H14 H 0 1 N N N 15.740 55.115 89.526 3.132 4.154 -0.666 H14 3JT 42 3JT H15 H15 H 0 1 N N N 14.809 56.961 90.644 4.429 4.086 1.381 H15 3JT 43 3JT H16 H16 H 0 1 N N N 14.354 53.711 88.251 1.160 2.915 0.754 H16 3JT 44 3JT H17 H17 H 0 1 N N N 13.578 55.299 87.927 1.381 2.541 -0.987 H17 3JT 45 3JT H18 H18 H 0 1 N N N 11.775 54.854 89.280 2.130 0.907 1.433 H18 3JT 46 3JT H19 H19 H 0 1 N N N 10.774 53.903 87.652 -0.322 0.643 0.339 H19 3JT 47 3JT H20 H20 H 0 1 N N N 9.637 51.992 86.814 -0.530 -0.747 -2.111 H20 3JT 48 3JT H21 H21 H 0 1 N N N 10.759 50.942 87.745 -0.344 -1.940 -0.802 H21 3JT 49 3JT H22 H22 H 0 1 N N N 10.701 49.713 85.565 -2.492 0.669 -2.231 H22 3JT 50 3JT H23 H23 H 0 1 N N N 12.094 49.310 83.579 -4.874 0.927 -1.672 H23 3JT 51 3JT H24 H24 H 0 1 N N N 12.496 53.573 86.023 -2.049 -2.197 0.897 H24 3JT 52 3JT H25 H25 H 0 1 N N N 13.875 53.167 84.023 -4.428 -1.955 1.472 H25 3JT 53 3JT H26 H26 H 0 1 N N N 16.407 50.862 80.162 -9.654 0.532 0.500 H26 3JT 54 3JT H27 H27 H 0 1 N N N 12.419 49.929 81.357 -6.417 -1.713 1.914 H27 3JT 55 # 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 3JT NAQ CAK DOUB Y N 1 3JT NAQ CAL SING Y N 2 3JT CAK SAS SING Y N 3 3JT CAL CAX DOUB Y N 4 3JT SAS CAX SING Y N 5 3JT CAX CAW SING N N 6 3JT CAW CAJ DOUB Y N 7 3JT CAW CAI SING Y N 8 3JT CAJ CAH SING Y N 9 3JT CAI CAG DOUB Y N 10 3JT CAH CAV DOUB Y N 11 3JT CAG CAV SING Y N 12 3JT CAV CAM SING N N 13 3JT CAM NAR SING N N 14 3JT NAR C SING N N 15 3JT CB CA SING N N 16 3JT CB CG SING N N 17 3JT C O DOUB N N 18 3JT C CA SING N N 19 3JT CA N SING N N 20 3JT CG OD1 SING N N 21 3JT CG CD2 SING N N 22 3JT N CD2 SING N N 23 3JT N CAT SING N N 24 3JT OAD CAT DOUB N N 25 3JT CAT CAN SING N N 26 3JT CAC CBB SING N N 27 3JT CAN CBB SING N N 28 3JT CBB CAB SING N N 29 3JT CBB CAA SING N N 30 3JT CAA H1 SING N N 31 3JT CAA H2 SING N N 32 3JT CAA H3 SING N N 33 3JT CAB H4 SING N N 34 3JT CAB H5 SING N N 35 3JT CAB H6 SING N N 36 3JT CAC H7 SING N N 37 3JT CAC H8 SING N N 38 3JT CAC H9 SING N N 39 3JT CAN H10 SING N N 40 3JT CAN H11 SING N N 41 3JT CD2 H12 SING N N 42 3JT CD2 H13 SING N N 43 3JT CG H14 SING N N 44 3JT OD1 H15 SING N N 45 3JT CB H16 SING N N 46 3JT CB H17 SING N N 47 3JT CA H18 SING N N 48 3JT NAR H19 SING N N 49 3JT CAM H20 SING N N 50 3JT CAM H21 SING N N 51 3JT CAH H22 SING N N 52 3JT CAJ H23 SING N N 53 3JT CAG H24 SING N N 54 3JT CAI H25 SING N N 55 3JT CAK H26 SING N N 56 3JT CAL H27 SING N N 57 # 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 3JT SMILES ACDLabs 12.01 "O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)cc3)CC(C)(C)C" 3JT InChI InChI 1.03 "InChI=1S/C21H27N3O3S/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1" 3JT InChIKey InChI 1.03 ZFCSIIZHOAAIJZ-SJORKVTESA-N 3JT SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3" 3JT SMILES CACTVS 3.385 "CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3" 3JT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cncs3)O" 3JT SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cncs3)O" # 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 3JT "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide" 3JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-(3,3-dimethylbutanoyl)-4-oxidanyl-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-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 3JT "Create component" 2014-08-28 RCSB 3JT "Initial release" 2014-09-10 RCSB 3JT "Modify descriptor" 2014-09-05 RCSB #