data_3JV # _chem_comp.id 3JV _chem_comp.name "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 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 415.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JV _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 4W9G _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 3JV CAB C1 C 0 1 N N N 11.514 51.765 94.014 -5.989 -2.590 0.563 CAB 3JV 1 3JV CBC C2 C 0 1 N N N 12.826 52.533 93.818 -6.711 -1.470 -0.188 CBC 3JV 2 3JV CAC C3 C 0 1 N N N 13.765 51.717 92.915 -6.601 -1.712 -1.694 CAC 3JV 3 3JV CAD C4 C 0 1 N N N 13.465 52.716 95.197 -8.186 -1.452 0.219 CAD 3JV 4 3JV CAN C5 C 0 1 N N N 12.537 53.923 93.272 -6.069 -0.126 0.161 CAN 3JV 5 3JV CAT C6 C 0 1 N N N 12.149 53.862 91.769 -4.616 -0.144 -0.240 CAT 3JV 6 3JV OAE O1 O 0 1 N N N 10.979 53.625 91.466 -4.141 -1.135 -0.754 OAE 3JV 7 3JV N N1 N 0 1 N N N 13.094 54.146 90.838 -3.845 0.940 -0.027 N 3JV 8 3JV CD2 C7 C 0 1 N N N 14.544 54.515 90.984 -4.290 2.205 0.586 CD2 3JV 9 3JV CG C8 C 0 1 N N R 14.919 55.249 89.717 -3.301 3.273 0.056 CG 3JV 10 3JV OD1 O2 O 0 1 N N N 14.610 56.642 89.839 -3.664 3.701 -1.258 OD1 3JV 11 3JV CB C9 C 0 1 N N N 14.043 54.621 88.662 -1.968 2.478 0.033 CB 3JV 12 3JV CA C10 C 0 1 N N S 12.751 54.204 89.370 -2.418 1.056 -0.363 CA 3JV 13 3JV C C11 C 0 1 N N N 12.317 52.998 88.818 -1.619 0.034 0.405 C 3JV 14 3JV O O3 O 0 1 N N N 12.807 51.932 89.187 -2.181 -0.734 1.157 O 3JV 15 3JV NAR N2 N 0 1 N N N 11.387 53.103 87.841 -0.281 -0.027 0.255 NAR 3JV 16 3JV CAM C12 C 0 1 N N N 10.891 51.931 87.127 0.495 -1.020 1.001 CAM 3JV 17 3JV CAW C13 C 0 1 Y N N 11.685 51.773 85.962 1.955 -0.879 0.656 CAW 3JV 18 3JV CAL C14 C 0 1 Y N N 11.705 50.526 85.341 2.759 -0.032 1.399 CAL 3JV 19 3JV CAV C15 C 0 1 Y N N 12.473 50.286 84.201 4.097 0.101 1.089 CAV 3JV 20 3JV CAA C16 C 0 1 N N N 12.419 48.993 83.662 4.971 1.024 1.899 CAA 3JV 21 3JV CAH C17 C 0 1 Y N N 12.462 52.798 85.405 2.487 -1.601 -0.397 CAH 3JV 22 3JV CAI C18 C 0 1 Y N N 13.230 52.573 84.264 3.823 -1.476 -0.717 CAI 3JV 23 3JV CAY C19 C 0 1 Y N N 13.249 51.327 83.641 4.639 -0.619 0.024 CAY 3JV 24 3JV CAX C20 C 0 1 Y N N 14.018 51.180 82.544 6.072 -0.481 -0.313 CAX 3JV 25 3JV SAS S1 S 0 1 Y N N 15.602 51.661 82.415 6.943 1.033 -0.541 SAS 3JV 26 3JV CAJ C21 C 0 1 Y N N 15.805 51.148 80.863 8.382 0.169 -0.864 CAJ 3JV 27 3JV NAQ N3 N 0 1 Y N N 14.642 50.619 80.464 8.167 -1.103 -0.794 NAQ 3JV 28 3JV CAK C22 C 0 1 Y N N 13.648 50.634 81.377 6.947 -1.492 -0.496 CAK 3JV 29 3JV H1 H1 H 0 1 N N N 10.841 52.347 94.660 -6.446 -3.548 0.315 H1 3JV 30 3JV H2 H2 H 0 1 N N N 11.035 51.602 93.037 -4.938 -2.604 0.273 H2 3JV 31 3JV H3 H3 H 0 1 N N N 11.725 50.794 94.485 -6.067 -2.418 1.637 H3 3JV 32 3JV H4 H4 H 0 1 N N N 13.935 50.726 93.362 -7.058 -2.670 -1.943 H4 3JV 33 3JV H5 H5 H 0 1 N N N 13.307 51.598 91.922 -7.115 -0.914 -2.229 H5 3JV 34 3JV H6 H6 H 0 1 N N N 14.726 52.243 92.814 -5.550 -1.726 -1.984 H6 3JV 35 3JV H7 H7 H 0 1 N N N 12.790 53.300 95.840 -8.264 -1.279 1.293 H7 3JV 36 3JV H8 H8 H 0 1 N N N 13.643 51.731 95.652 -8.700 -0.653 -0.316 H8 3JV 37 3JV H9 H9 H 0 1 N N N 14.422 53.249 95.090 -8.643 -2.409 -0.029 H9 3JV 38 3JV H10 H10 H 0 1 N N N 13.435 54.548 93.387 -6.583 0.672 -0.374 H10 3JV 39 3JV H11 H11 H 0 1 N N N 11.706 54.367 93.840 -6.147 0.047 1.234 H11 3JV 40 3JV H12 H12 H 0 1 N N N 15.159 53.610 91.097 -5.307 2.441 0.272 H12 3JV 41 3JV H13 H13 H 0 1 N N N 14.686 55.166 91.859 -4.235 2.140 1.672 H13 3JV 42 3JV H14 H14 H 0 1 N N N 15.981 55.089 89.480 -3.239 4.121 0.738 H14 3JV 43 3JV H15 H15 H 0 1 N N N 15.164 57.033 90.504 -4.536 4.116 -1.309 H15 3JV 44 3JV H16 H16 H 0 1 N N N 14.541 53.741 88.228 -1.283 2.887 -0.710 H16 3JV 45 3JV H17 H17 H 0 1 N N N 13.824 55.348 87.866 -1.510 2.477 1.022 H17 3JV 46 3JV H18 H18 H 0 1 N N N 11.998 54.990 89.213 -2.281 0.909 -1.434 H18 3JV 47 3JV H19 H19 H 0 1 N N N 11.031 54.006 87.602 0.168 0.587 -0.347 H19 3JV 48 3JV H20 H20 H 0 1 N N N 9.838 52.080 86.846 0.357 -0.861 2.070 H20 3JV 49 3JV H21 H21 H 0 1 N N N 10.978 51.039 87.764 0.154 -2.021 0.735 H21 3JV 50 3JV H22 H22 H 0 1 N N N 11.110 49.724 85.753 2.338 0.525 2.222 H22 3JV 51 3JV H23 H23 H 0 1 N N N 13.206 48.373 84.116 5.407 0.473 2.732 H23 3JV 52 3JV H24 H24 H 0 1 N N N 11.435 48.549 83.873 5.767 1.417 1.267 H24 3JV 53 3JV H25 H25 H 0 1 N N N 12.574 49.043 82.574 4.371 1.849 2.283 H25 3JV 54 3JV H26 H26 H 0 1 N N N 12.466 53.775 85.866 1.856 -2.263 -0.970 H26 3JV 55 3JV H27 H27 H 0 1 N N N 13.821 53.379 83.855 4.238 -2.040 -1.540 H27 3JV 56 3JV H28 H28 H 0 1 N N N 16.709 51.224 80.276 9.335 0.621 -1.095 H28 3JV 57 3JV H29 H29 H 0 1 N N N 12.658 50.247 81.187 6.668 -2.532 -0.414 H29 3JV 58 # 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 3JV NAQ CAJ DOUB Y N 1 3JV NAQ CAK SING Y N 2 3JV CAJ SAS SING Y N 3 3JV CAK CAX DOUB Y N 4 3JV SAS CAX SING Y N 5 3JV CAX CAY SING N N 6 3JV CAY CAV DOUB Y N 7 3JV CAY CAI SING Y N 8 3JV CAA CAV SING N N 9 3JV CAV CAL SING Y N 10 3JV CAI CAH DOUB Y N 11 3JV CAL CAW DOUB Y N 12 3JV CAH CAW SING Y N 13 3JV CAW CAM SING N N 14 3JV CAM NAR SING N N 15 3JV NAR C SING N N 16 3JV CB CA SING N N 17 3JV CB CG SING N N 18 3JV C O DOUB N N 19 3JV C CA SING N N 20 3JV CA N SING N N 21 3JV CG OD1 SING N N 22 3JV CG CD2 SING N N 23 3JV N CD2 SING N N 24 3JV N CAT SING N N 25 3JV OAE CAT DOUB N N 26 3JV CAT CAN SING N N 27 3JV CAC CBC SING N N 28 3JV CAN CBC SING N N 29 3JV CBC CAB SING N N 30 3JV CBC CAD SING N N 31 3JV CAB H1 SING N N 32 3JV CAB H2 SING N N 33 3JV CAB H3 SING N N 34 3JV CAC H4 SING N N 35 3JV CAC H5 SING N N 36 3JV CAC H6 SING N N 37 3JV CAD H7 SING N N 38 3JV CAD H8 SING N N 39 3JV CAD H9 SING N N 40 3JV CAN H10 SING N N 41 3JV CAN H11 SING N N 42 3JV CD2 H12 SING N N 43 3JV CD2 H13 SING N N 44 3JV CG H14 SING N N 45 3JV OD1 H15 SING N N 46 3JV CB H16 SING N N 47 3JV CB H17 SING N N 48 3JV CA H18 SING N N 49 3JV NAR H19 SING N N 50 3JV CAM H20 SING N N 51 3JV CAM H21 SING N N 52 3JV CAL H22 SING N N 53 3JV CAA H23 SING N N 54 3JV CAA H24 SING N N 55 3JV CAA H25 SING N N 56 3JV CAH H26 SING N N 57 3JV CAI H27 SING N N 58 3JV CAJ H28 SING N N 59 3JV CAK H29 SING N N 60 # 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 3JV SMILES ACDLabs 12.01 "O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C" 3JV InChI InChI 1.03 "InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1" 3JV InChIKey InChI 1.03 QBAUKFDDQIMOAJ-AEFFLSMTSA-N 3JV SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3" 3JV SMILES CACTVS 3.385 "Cc1cc(CNC(=O)[CH]2C[CH](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3" 3JV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1c2cncs2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O" 3JV SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1c2cncs2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)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 3JV "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide" 3JV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[3-methyl-4-(1,3-thiazol-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 3JV "Create component" 2014-08-28 RCSB 3JV "Initial release" 2014-09-10 RCSB 3JV "Modify descriptor" 2014-09-05 RCSB #