data_PRDCC_000235
# 
_chem_comp.id                                    PRD_000235 
_chem_comp.name                                  "N-acetyl-L-leucyl-L-alanyl-N-[(1R,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-alaninamide" 
_chem_comp.formula                               "C22 H39 N5 O6" 
_chem_comp.formula_weight                        469.575 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000235 C1  C1  C 0 1 N N N -24.928 -32.710 3.432  7.280  -1.022 0.845  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000235 O1  O1  O 0 1 N N N -25.981 -32.275 3.929  6.753  -1.656 -0.045 ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000235 C2  C2  C 0 1 N N N -24.481 -32.250 2.051  8.487  -1.578 1.554  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000235 N1  N1  N 0 1 N N N -24.099 -33.557 4.053  6.788  0.183  1.196  LEU 2 N    polymer 1 1 4  ? ? ? 
PRD_000235 C3  C3  C 0 1 N N S -24.363 -34.277 5.332  5.617  0.727  0.503  LEU 2 CA   polymer 1 1 5  ? ? ? 
PRD_000235 C4  C4  C 0 1 N N N -24.835 -35.715 5.102  4.449  -0.209 0.680  LEU 2 C    polymer 1 1 6  ? ? ? 
PRD_000235 O2  O2  O 0 1 N N N -25.516 -36.326 5.939  4.641  -1.366 0.988  LEU 2 O    polymer 1 1 7  ? ? ? 
PRD_000235 C5  C5  C 0 1 N N N -25.298 -33.554 6.312  5.930  0.875  -0.987 LEU 2 CB   polymer 1 1 8  ? ? ? 
PRD_000235 C6  C6  C 0 1 N N N -25.133 -34.192 7.657  7.033  1.919  -1.175 LEU 2 CG   polymer 1 1 9  ? ? ? 
PRD_000235 C7  C7  C 0 1 N N N -24.291 -33.305 8.537  7.433  1.979  -2.650 LEU 2 CD1  polymer 1 1 10 ? ? ? 
PRD_000235 C8  C8  C 0 1 N N N -26.426 -34.584 8.343  6.518  3.290  -0.731 LEU 2 CD2  polymer 1 1 11 ? ? ? 
PRD_000235 N2  N2  N 0 1 N N N -24.431 -36.247 3.958  3.192  0.240  0.495  ALA 3 N    polymer 1 1 12 ? ? ? 
PRD_000235 C9  C9  C 0 1 N N S -24.863 -37.540 3.509  2.056  -0.670 0.666  ALA 3 CA   polymer 1 1 13 ? ? ? 
PRD_000235 C10 C10 C 0 1 N N N -23.998 -38.638 4.125  0.888  -0.174 -0.147 ALA 3 C    polymer 1 1 14 ? ? ? 
PRD_000235 O3  O3  O 0 1 N N N -22.786 -38.499 4.248  0.994  0.839  -0.805 ALA 3 O    polymer 1 1 15 ? ? ? 
PRD_000235 C11 C11 C 0 1 N N N -24.790 -37.586 1.976  1.664  -0.721 2.144  ALA 3 CB   polymer 1 1 16 ? ? ? 
PRD_000235 N3  N3  N 0 1 N N N -24.639 -39.736 4.501  -0.274 -0.857 -0.142 ALA 4 N    polymer 1 1 17 ? ? ? 
PRD_000235 C12 C12 C 0 1 N N S -23.924 -40.971 4.748  -1.409 -0.375 -0.933 ALA 4 CA   polymer 1 1 18 ? ? ? 
PRD_000235 C13 C13 C 0 1 N N N -23.295 -41.378 3.422  -2.693 -0.883 -0.329 ALA 4 C    polymer 1 1 19 ? ? ? 
PRD_000235 O4  O4  O 0 1 N N N -23.958 -41.226 2.380  -2.662 -1.579 0.664  ALA 4 O    polymer 1 1 20 ? ? ? 
PRD_000235 C14 C14 C 0 1 N N N -24.880 -42.040 5.217  -1.284 -0.886 -2.369 ALA 4 CB   polymer 1 1 21 ? ? ? 
PRD_000235 O5  O5  O 0 1 N N N -18.150 -38.884 2.314  -7.231 2.683  -1.037 ECQ 5 OAD  polymer 1 1 22 ? ? ? 
PRD_000235 C15 C15 C 0 1 N N N -19.084 -38.892 1.520  -6.808 2.374  0.057  ECQ 5 CD2  polymer 1 1 23 ? ? ? 
PRD_000235 C16 C16 C 0 1 N N S -20.331 -39.718 1.678  -5.824 1.256  0.321  ECQ 5 CG   polymer 1 1 24 ? ? ? 
PRD_000235 C17 C17 C 0 1 N N N -21.197 -39.303 0.466  -5.937 1.003  1.842  ECQ 5 CD1  polymer 1 1 25 ? ? ? 
PRD_000235 C18 C18 C 0 1 N N N -20.289 -38.416 -0.542 -6.451 2.368  2.352  ECQ 5 CAE  polymer 1 1 26 ? ? ? 
PRD_000235 N4  N4  N 0 1 N N N -19.157 -38.121 0.435  -7.142 2.978  1.211  ECQ 5 NAH  polymer 1 1 27 ? ? ? 
PRD_000235 C19 C19 C 0 1 N N N -20.056 -41.232 1.748  -6.215 0.002  -0.462 ECQ 5 CB   polymer 1 1 28 ? ? ? 
PRD_000235 C20 C20 C 0 1 N N S -21.262 -42.136 2.092  -5.123 -1.059 -0.305 ECQ 5 CA   polymer 1 1 29 ? ? ? 
PRD_000235 N5  N5  N 0 1 N N N -21.902 -41.803 3.374  -3.875 -0.564 -0.892 ECQ 5 N    polymer 1 1 30 ? ? ? 
PRD_000235 C21 C21 C 0 1 N N R -20.873 -43.621 2.139  -5.551 -2.341 -1.022 ECQ 5 C    polymer 1 1 31 ? ? ? 
PRD_000235 O6  O6  O 0 1 N N N -20.550 -44.086 0.819  -6.768 -2.823 -0.449 ECQ 5 O    polymer 1 1 32 ? ? ? 
PRD_000235 C22 C22 C 0 1 N N N -22.027 -44.475 2.679  -4.459 -3.401 -0.865 ECQ 5 CMK  polymer 1 1 33 ? ? ? 
PRD_000235 H1  H1  H 0 1 N N N -25.213 -31.535 1.647  9.392  -1.257 1.037  ACE 1 H1   polymer 1 1 34 ? ? ? 
PRD_000235 H2  H2  H 0 1 N N N -23.497 -31.764 2.127  8.506  -1.213 2.580  ACE 1 H2   polymer 1 1 35 ? ? ? 
PRD_000235 H3  H3  H 0 1 N N N -24.410 -33.119 1.381  8.438  -2.667 1.556  ACE 1 H3   polymer 1 1 36 ? ? ? 
PRD_000235 H4  H4  H 0 1 N N N -23.215 -33.724 3.616  7.209  0.690  1.908  LEU 2 H    polymer 1 1 37 ? ? ? 
PRD_000235 H5  H5  H 0 1 N N N -23.394 -34.357 5.846  5.368  1.702  0.921  LEU 2 HA   polymer 1 1 38 ? ? ? 
PRD_000235 H6  H6  H 0 1 N N N -25.030 -32.489 6.368  6.265  -0.082 -1.386 LEU 2 HB2  polymer 1 1 39 ? ? ? 
PRD_000235 H7  H7  H 0 1 N N N -26.341 -33.653 5.976  5.033  1.195  -1.517 LEU 2 HB3  polymer 1 1 40 ? ? ? 
PRD_000235 H8  H8  H 0 1 N N N -24.563 -35.120 7.503  7.900  1.644  -0.574 LEU 2 HG   polymer 1 1 41 ? ? ? 
PRD_000235 H9  H9  H 0 0 N N N -24.171 -33.775 9.524  6.567  2.254  -3.251 LEU 2 HD11 polymer 1 1 42 ? ? ? 
PRD_000235 H10 H10 H 0 0 N N N -23.302 -33.163 8.076  8.219  2.723  -2.784 LEU 2 HD12 polymer 1 1 43 ? ? ? 
PRD_000235 H11 H11 H 0 0 N N N -24.785 -32.329 8.653  7.800  1.002  -2.967 LEU 2 HD13 polymer 1 1 44 ? ? ? 
PRD_000235 H12 H12 H 0 0 N N N -26.201 -35.041 9.318  5.652  3.565  -1.332 LEU 2 HD21 polymer 1 1 45 ? ? ? 
PRD_000235 H13 H13 H 0 0 N N N -27.047 -33.689 8.493  6.233  3.248  0.320  LEU 2 HD22 polymer 1 1 46 ? ? ? 
PRD_000235 H14 H14 H 0 0 N N N -26.969 -35.306 7.716  7.304  4.034  -0.864 LEU 2 HD23 polymer 1 1 47 ? ? ? 
PRD_000235 H15 H15 H 0 1 N N N -23.799 -35.726 3.384  3.039  1.166  0.248  ALA 3 H    polymer 1 1 48 ? ? ? 
PRD_000235 H16 H16 H 0 1 N N N -25.907 -37.708 3.812  2.336  -1.668 0.330  ALA 3 HA   polymer 1 1 49 ? ? ? 
PRD_000235 H17 H17 H 0 1 N N N -25.119 -38.574 1.622  0.819  -1.398 2.272  ALA 3 HB1  polymer 1 1 50 ? ? ? 
PRD_000235 H18 H18 H 0 1 N N N -25.444 -36.809 1.554  2.509  -1.080 2.732  ALA 3 HB2  polymer 1 1 51 ? ? ? 
PRD_000235 H19 H19 H 0 1 N N N -23.754 -37.408 1.653  1.384  0.277  2.481  ALA 3 HB3  polymer 1 1 52 ? ? ? 
PRD_000235 H20 H20 H 0 1 N N N -25.632 -39.711 4.616  -0.358 -1.667 0.384  ALA 4 H    polymer 1 1 53 ? ? ? 
PRD_000235 H21 H21 H 0 1 N N N -23.136 -40.820 5.500  -1.415 0.715  -0.934 ALA 4 HA   polymer 1 1 54 ? ? ? 
PRD_000235 H22 H22 H 0 1 N N N -24.326 -42.973 5.401  -1.278 -1.976 -2.368 ALA 4 HB1  polymer 1 1 55 ? ? ? 
PRD_000235 H23 H23 H 0 1 N N N -25.368 -41.713 6.147  -2.129 -0.527 -2.957 ALA 4 HB2  polymer 1 1 56 ? ? ? 
PRD_000235 H24 H24 H 0 1 N N N -25.643 -42.214 4.444  -0.355 -0.518 -2.806 ALA 4 HB3  polymer 1 1 57 ? ? ? 
PRD_000235 H25 H25 H 0 1 N N N -21.375 -41.869 4.222  -3.900 -0.008 -1.686 ECQ 5 H2   polymer 1 1 58 ? ? ? 
PRD_000235 H26 H26 H 0 1 N N N -22.006 -42.013 1.291  -4.969 -1.268 0.753  ECQ 5 HA   polymer 1 1 59 ? ? ? 
PRD_000235 H27 H27 H 0 0 N N N -21.722 -45.532 2.702  -4.305 -3.611 0.193  ECQ 5 HMK1 polymer 1 1 60 ? ? ? 
PRD_000235 H28 H28 H 0 0 N N N -22.282 -44.145 3.697  -4.764 -4.315 -1.376 ECQ 5 HMK2 polymer 1 1 61 ? ? ? 
PRD_000235 H29 H29 H 0 0 N N N -22.904 -44.361 2.026  -3.531 -3.033 -1.302 ECQ 5 HMK3 polymer 1 1 62 ? ? ? 
PRD_000235 H30 H30 H 0 1 N N N -19.671 -41.548 0.767  -7.158 -0.388 -0.076 ECQ 5 HB1  polymer 1 1 63 ? ? ? 
PRD_000235 H31 H31 H 0 1 N N N -19.285 -41.397 2.515  -6.330 0.252  -1.516 ECQ 5 HB2  polymer 1 1 64 ? ? ? 
PRD_000235 H32 H32 H 0 1 N N N -20.850 -39.413 2.599  -4.813 1.569  0.059  ECQ 5 HG   polymer 1 1 65 ? ? ? 
PRD_000235 H33 H33 H 0 1 N N N -18.501 -37.385 0.270  -7.762 3.721  1.280  ECQ 5 HAH  polymer 1 1 66 ? ? ? 
PRD_000235 H34 H34 H 0 0 N N N -19.950 -38.989 -1.417 -7.142 2.224  3.182  ECQ 5 HAE1 polymer 1 1 67 ? ? ? 
PRD_000235 H35 H35 H 0 0 N N N -20.803 -37.503 -0.878 -5.614 2.994  2.661  ECQ 5 HAE2 polymer 1 1 68 ? ? ? 
PRD_000235 H36 H36 H 0 0 N N N -21.559 -40.201 -0.055 -6.657 0.212  2.053  ECQ 5 HD11 polymer 1 1 69 ? ? ? 
PRD_000235 H37 H37 H 0 0 N N N -22.056 -38.708 0.811  -4.964 0.767  2.272  ECQ 5 HD12 polymer 1 1 70 ? ? ? 
PRD_000235 H38 H38 H 0 1 N N N -20.005 -43.738 2.804  -5.705 -2.132 -2.080 ECQ 5 HC   polymer 1 1 71 ? ? ? 
PRD_000235 H39 H39 H 0 1 N N N -20.311 -45.005 0.856  -7.506 -2.201 -0.513 ECQ 5 HO   polymer 1 1 72 ? ? ? 
# 
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 
PRD_000235 C1  O1  DOUB N N 1  
PRD_000235 C1  C2  SING N N 2  
PRD_000235 C2  H1  SING N N 3  
PRD_000235 C2  H2  SING N N 4  
PRD_000235 C2  H3  SING N N 5  
PRD_000235 N1  C3  SING N N 6  
PRD_000235 N1  H4  SING N N 7  
PRD_000235 C3  C4  SING N N 8  
PRD_000235 C3  C5  SING N N 9  
PRD_000235 C3  H5  SING N N 10 
PRD_000235 C4  O2  DOUB N N 11 
PRD_000235 C5  C6  SING N N 12 
PRD_000235 C5  H6  SING N N 13 
PRD_000235 C5  H7  SING N N 14 
PRD_000235 C6  C7  SING N N 15 
PRD_000235 C6  C8  SING N N 16 
PRD_000235 C6  H8  SING N N 17 
PRD_000235 C7  H9  SING N N 18 
PRD_000235 C7  H10 SING N N 19 
PRD_000235 C7  H11 SING N N 20 
PRD_000235 C8  H12 SING N N 21 
PRD_000235 C8  H13 SING N N 22 
PRD_000235 C8  H14 SING N N 23 
PRD_000235 N2  C9  SING N N 24 
PRD_000235 N2  H15 SING N N 25 
PRD_000235 C9  C10 SING N N 26 
PRD_000235 C9  C11 SING N N 27 
PRD_000235 C9  H16 SING N N 28 
PRD_000235 C10 O3  DOUB N N 29 
PRD_000235 C11 H17 SING N N 30 
PRD_000235 C11 H18 SING N N 31 
PRD_000235 C11 H19 SING N N 32 
PRD_000235 N3  C12 SING N N 33 
PRD_000235 N3  H20 SING N N 34 
PRD_000235 C12 C13 SING N N 35 
PRD_000235 C12 C14 SING N N 36 
PRD_000235 C12 H21 SING N N 37 
PRD_000235 C13 O4  DOUB N N 38 
PRD_000235 C14 H22 SING N N 39 
PRD_000235 C14 H23 SING N N 40 
PRD_000235 C14 H24 SING N N 41 
PRD_000235 O5  C15 DOUB N N 42 
PRD_000235 C15 C16 SING N N 43 
PRD_000235 C15 N4  SING N N 44 
PRD_000235 C16 C19 SING N N 45 
PRD_000235 C16 H32 SING N N 46 
PRD_000235 C16 C17 SING N N 47 
PRD_000235 C17 C18 SING N N 48 
PRD_000235 C17 H36 SING N N 49 
PRD_000235 C17 H37 SING N N 50 
PRD_000235 C18 N4  SING N N 51 
PRD_000235 C18 H34 SING N N 52 
PRD_000235 C18 H35 SING N N 53 
PRD_000235 N4  H33 SING N N 54 
PRD_000235 C19 C20 SING N N 55 
PRD_000235 C19 H30 SING N N 56 
PRD_000235 C19 H31 SING N N 57 
PRD_000235 C20 N5  SING N N 58 
PRD_000235 C20 H26 SING N N 59 
PRD_000235 C20 C21 SING N N 60 
PRD_000235 N5  H25 SING N N 61 
PRD_000235 C21 O6  SING N N 62 
PRD_000235 C21 C22 SING N N 63 
PRD_000235 C21 H38 SING N N 64 
PRD_000235 O6  H39 SING N N 65 
PRD_000235 C22 H27 SING N N 66 
PRD_000235 C22 H28 SING N N 67 
PRD_000235 C22 H29 SING N N 68 
PRD_000235 N5  C13 SING N N 69 
PRD_000235 N1  C1  SING N N 70 
PRD_000235 C4  N2  SING N N 71 
PRD_000235 C10 N3  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 
PRD_000235 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)C)C)CC(C)C)C"                                                                                                                                                               
PRD_000235 InChI            InChI                1.03  "InChI=1S/C22H39N5O6/c1-11(2)9-18(26-15(6)29)22(33)25-12(3)19(30)24-13(4)20(31)27-17(14(5)28)10-16-7-8-23-21(16)32/h11-14,16-18,28H,7-10H2,1-6H3,(H,23,32)(H,24,30)(H,25,33)(H,26,29)(H,27,31)/t12-,13+,14?,16+,17+,18+/m1/s1" 
PRD_000235 InChIKey         InChI                1.03  FAPGNOPTOGGBFK-BWEDKLARSA-N                                                                                                                                                                                                    
PRD_000235 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](C)O"                                                                                                                                    
PRD_000235 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)N[CH](C[CH]1CCNC1=O)[CH](C)O"                                                                                                                                               
PRD_000235 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C)O"                                                                                                                                        
PRD_000235 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C"                                                                                                                                                                 
# 
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 
PRD_000235 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-leucyl-L-alanyl-N-{(2R,3R)-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide"                                                                                              
PRD_000235 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]propan-2-yl]amino]propan-2-yl]pentanamide" 
# 
