data_3JG # _chem_comp.id 3JG _chem_comp.name "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-27 _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 385.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JG _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 4W9C _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 3JG CAA C1 C 0 1 N N N 13.652 52.696 95.711 7.659 -1.554 -0.222 CAA 3JG 1 3JG CBB C2 C 0 1 N N N 13.084 52.657 94.290 6.181 -1.538 0.177 CBB 3JG 2 3JG CAB C3 C 0 1 N N N 11.639 52.096 94.397 5.436 -2.637 -0.582 CAB 3JG 3 3JG CAC C4 C 0 1 N N N 13.943 51.756 93.380 6.057 -1.782 1.682 CAC 3JG 4 3JG CAN C5 C 0 1 N N N 13.076 54.085 93.793 5.575 -0.177 -0.171 CAN 3JG 5 3JG CAT C6 C 0 1 N N N 12.574 54.112 92.308 4.120 -0.160 0.222 CAT 3JG 6 3JG OAD O1 O 0 1 N N N 11.370 53.951 92.085 3.618 -1.141 0.730 OAD 3JG 7 3JG N N1 N 0 1 N N N 13.474 54.385 91.315 3.377 0.943 0.009 N 3JG 8 3JG CD2 C7 C 0 1 N N N 14.939 54.678 91.381 3.857 2.198 -0.598 CD2 3JG 9 3JG CG C8 C 0 1 N N R 15.207 55.580 90.176 2.891 3.289 -0.070 CG 3JG 10 3JG OD1 O2 O 0 1 N N N 14.857 56.940 90.483 3.258 3.704 1.247 OD1 3JG 11 3JG CB C9 C 0 1 N N N 14.286 55.013 89.115 1.539 2.528 -0.057 CB 3JG 12 3JG CA C10 C 0 1 N N S 13.025 54.534 89.879 1.951 1.093 0.337 CA 3JG 13 3JG C C11 C 0 1 N N N 12.553 53.349 89.295 1.132 0.094 -0.438 C 3JG 14 3JG O O3 O 0 1 N N N 13.045 52.278 89.623 1.679 -0.685 -1.190 O 3JG 15 3JG NAR N2 N 0 1 N N N 11.595 53.475 88.331 -0.208 0.065 -0.296 NAR 3JG 16 3JG CAM C12 C 0 1 N N N 11.066 52.314 87.599 -1.004 -0.906 -1.049 CAM 3JG 17 3JG CAV C13 C 0 1 Y N N 11.841 52.094 86.417 -2.462 -0.730 -0.712 CAV 3JG 18 3JG CAH C14 C 0 1 Y N N 11.578 50.964 85.626 -3.241 0.139 -1.456 CAH 3JG 19 3JG CAJ C15 C 0 1 Y N N 12.320 50.693 84.469 -4.576 0.305 -1.153 CAJ 3JG 20 3JG CAG C16 C 0 1 Y N N 12.878 52.941 86.009 -3.018 -1.441 0.336 CAG 3JG 21 3JG CAI C17 C 0 1 Y N N 13.617 52.673 84.858 -4.353 -1.285 0.649 CAI 3JG 22 3JG CAW C18 C 0 1 Y N N 13.347 51.558 84.076 -5.142 -0.406 -0.093 CAW 3JG 23 3JG CAX C19 C 0 1 Y N N 14.083 51.345 82.978 -6.573 -0.233 0.237 CAX 3JG 24 3JG OAS O4 O 0 1 Y N N 15.422 51.600 82.879 -7.453 0.574 -0.394 OAS 3JG 25 3JG CAK C20 C 0 1 Y N N 15.793 51.264 81.630 -8.639 0.438 0.213 CAK 3JG 26 3JG NAQ N3 N 0 1 Y N N 14.707 50.822 80.989 -8.521 -0.418 1.190 NAQ 3JG 27 3JG CAL C21 C 0 1 Y N N 13.651 50.871 81.815 -7.255 -0.858 1.230 CAL 3JG 28 3JG H1 H1 H 0 1 N N N 13.024 53.344 96.340 7.747 -1.380 -1.295 H1 3JG 29 3JG H2 H2 H 0 1 N N N 13.664 51.679 96.129 8.190 -0.771 0.318 H2 3JG 30 3JG H3 H3 H 0 1 N N N 14.677 53.094 95.685 8.091 -2.524 0.025 H3 3JG 31 3JG H4 H4 H 0 1 N N N 11.039 52.748 95.048 5.868 -3.607 -0.334 H4 3JG 32 3JG H5 H5 H 0 1 N N N 11.185 52.060 93.396 4.384 -2.625 -0.298 H5 3JG 33 3JG H6 H6 H 0 1 N N N 11.670 51.082 94.822 5.524 -2.463 -1.654 H6 3JG 34 3JG H7 H7 H 0 1 N N N 13.930 50.726 93.765 6.490 -2.751 1.929 H7 3JG 35 3JG H8 H8 H 0 1 N N N 13.534 51.770 92.359 6.588 -0.998 2.222 H8 3JG 36 3JG H9 H9 H 0 1 N N N 14.978 52.129 93.366 5.005 -1.770 1.966 H9 3JG 37 3JG H10 H10 H 0 1 N N N 14.094 54.498 93.845 6.106 0.607 0.369 H10 3JG 38 3JG H11 H11 H 0 1 N N N 12.403 54.689 94.420 5.663 -0.003 -1.243 H11 3JG 39 3JG H12 H12 H 0 1 N N N 15.524 53.749 91.309 4.877 2.408 -0.278 H12 3JG 40 3JG H13 H13 H 0 1 N N N 15.189 55.197 92.318 3.806 2.138 -1.685 H13 3JG 41 3JG H14 H14 H 0 1 N N N 16.257 55.493 89.860 2.854 4.140 -0.749 H14 3JG 42 3JG H15 H15 H 0 1 N N N 15.445 57.276 91.149 4.140 4.097 1.304 H15 3JG 43 3JG H16 H16 H 0 1 N N N 14.767 54.169 88.599 0.860 2.951 0.684 H16 3JG 44 3JG H17 H17 H 0 1 N N N 14.020 55.788 88.381 1.086 2.540 -1.048 H17 3JG 45 3JG H18 H18 H 0 1 N N N 12.261 55.323 89.822 1.805 0.946 1.407 H18 3JG 46 3JG H19 H19 H 0 1 N N N 11.242 54.385 88.116 -0.645 0.688 0.306 H19 3JG 47 3JG H20 H20 H 0 1 N N N 10.019 52.504 87.320 -0.856 -0.747 -2.117 H20 3JG 48 3JG H21 H21 H 0 1 N N N 11.118 51.422 88.241 -0.690 -1.916 -0.785 H21 3JG 49 3JG H22 H22 H 0 1 N N N 10.786 50.289 85.916 -2.802 0.688 -2.276 H22 3JG 50 3JG H23 H23 H 0 1 N N N 12.099 49.815 83.880 -5.183 0.984 -1.734 H23 3JG 51 3JG H24 H24 H 0 1 N N N 13.110 53.817 86.596 -2.406 -2.121 0.910 H24 3JG 52 3JG H25 H25 H 0 1 N N N 14.413 53.344 84.570 -4.785 -1.841 1.468 H25 3JG 53 3JG H26 H26 H 0 1 N N N 16.789 51.338 81.219 -9.547 0.954 -0.061 H26 3JG 54 3JG H27 H27 H 0 1 N N N 12.638 50.579 81.578 -6.850 -1.574 1.930 H27 3JG 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 3JG NAQ CAK DOUB Y N 1 3JG NAQ CAL SING Y N 2 3JG CAK OAS SING Y N 3 3JG CAL CAX DOUB Y N 4 3JG OAS CAX SING Y N 5 3JG CAX CAW SING N N 6 3JG CAW CAJ DOUB Y N 7 3JG CAW CAI SING Y N 8 3JG CAJ CAH SING Y N 9 3JG CAI CAG DOUB Y N 10 3JG CAH CAV DOUB Y N 11 3JG CAG CAV SING Y N 12 3JG CAV CAM SING N N 13 3JG CAM NAR SING N N 14 3JG NAR C SING N N 15 3JG CB CA SING N N 16 3JG CB CG SING N N 17 3JG C O DOUB N N 18 3JG C CA SING N N 19 3JG CA N SING N N 20 3JG CG OD1 SING N N 21 3JG CG CD2 SING N N 22 3JG N CD2 SING N N 23 3JG N CAT SING N N 24 3JG OAD CAT DOUB N N 25 3JG CAT CAN SING N N 26 3JG CAC CBB SING N N 27 3JG CAN CBB SING N N 28 3JG CBB CAB SING N N 29 3JG CBB CAA SING N N 30 3JG CAA H1 SING N N 31 3JG CAA H2 SING N N 32 3JG CAA H3 SING N N 33 3JG CAB H4 SING N N 34 3JG CAB H5 SING N N 35 3JG CAB H6 SING N N 36 3JG CAC H7 SING N N 37 3JG CAC H8 SING N N 38 3JG CAC H9 SING N N 39 3JG CAN H10 SING N N 40 3JG CAN H11 SING N N 41 3JG CD2 H12 SING N N 42 3JG CD2 H13 SING N N 43 3JG CG H14 SING N N 44 3JG OD1 H15 SING N N 45 3JG CB H16 SING N N 46 3JG CB H17 SING N N 47 3JG CA H18 SING N N 48 3JG NAR H19 SING N N 49 3JG CAM H20 SING N N 50 3JG CAM H21 SING N N 51 3JG CAH H22 SING N N 52 3JG CAJ H23 SING N N 53 3JG CAG H24 SING N N 54 3JG CAI H25 SING N N 55 3JG CAK H26 SING N N 56 3JG 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 3JG SMILES ACDLabs 12.01 "O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C" 3JG InChI InChI 1.03 "InChI=1S/C21H27N3O4/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" 3JG InChIKey InChI 1.03 AWAYHHGNFTVEIB-SJORKVTESA-N 3JG SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3" 3JG SMILES CACTVS 3.385 "CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3" 3JG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O" 3JG SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)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 3JG "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide" 3JG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-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 3JG "Create component" 2014-08-27 RCSB 3JG "Initial release" 2014-09-10 RCSB 3JG "Modify descriptor" 2014-09-05 RCSB #