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 
# 
