data_PRDCC_000976
# 
_chem_comp.id                                    PRD_000976 
_chem_comp.name                                  "N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-isoleucinamide" 
_chem_comp.formula                               "C22 H36 N4 O9" 
_chem_comp.formula_weight                        500.543 
_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_000976 C1  C1  C 0 1 N N N 37.149 3.090  20.697 7.111  -0.113 0.799  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000976 O1  O1  O 0 1 N N N 36.208 2.433  20.288 7.087  0.093  1.994  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000976 C2  C2  C 0 1 N N N 38.533 2.967  20.052 8.356  -0.668 0.155  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000976 N1  N1  N 0 1 N N N 37.227 3.832  22.090 6.023  0.149  0.048  VAL 2 N    polymer 1 1 4  ? ? ? 
PRD_000976 C3  C3  C 0 1 N N S 35.948 3.906  22.804 4.812  0.683  0.675  VAL 2 CA   polymer 1 1 5  ? ? ? 
PRD_000976 C4  C4  C 0 1 N N N 35.513 5.349  22.706 3.612  0.325  -0.164 VAL 2 C    polymer 1 1 6  ? ? ? 
PRD_000976 O2  O2  O 0 1 N N N 36.332 6.257  22.872 3.752  0.060  -1.339 VAL 2 O    polymer 1 1 7  ? ? ? 
PRD_000976 C5  C5  C 0 1 N N N 36.203 3.624  24.267 4.922  2.205  0.785  VAL 2 CB   polymer 1 1 8  ? ? ? 
PRD_000976 C6  C6  C 0 1 N N N 34.887 3.663  25.050 6.053  2.566  1.749  VAL 2 CG1  polymer 1 1 9  ? ? ? 
PRD_000976 C7  C7  C 0 1 N N N 36.942 2.295  24.415 5.220  2.795  -0.595 VAL 2 CG2  polymer 1 1 10 ? ? ? 
PRD_000976 N2  N2  N 0 1 N N N 34.223 5.564  22.442 2.385  0.300  0.391  GLU 3 N    polymer 1 1 11 ? ? ? 
PRD_000976 C8  C8  C 0 1 N N S 33.722 6.920  22.320 1.233  -0.147 -0.397 GLU 3 CA   polymer 1 1 12 ? ? ? 
PRD_000976 C9  C9  C 0 1 N N N 32.523 7.127  23.247 -0.026 0.463  0.163  GLU 3 C    polymer 1 1 13 ? ? ? 
PRD_000976 O3  O3  O 0 1 N N N 31.846 6.166  23.674 0.033  1.198  1.126  GLU 3 O    polymer 1 1 14 ? ? ? 
PRD_000976 C10 C10 C 0 1 N N N 33.311 7.230  20.866 1.133  -1.672 -0.334 GLU 3 CB   polymer 1 1 15 ? ? ? 
PRD_000976 C11 C11 C 0 1 N N N 34.545 7.105  19.959 2.354  -2.292 -1.015 GLU 3 CG   polymer 1 1 16 ? ? ? 
PRD_000976 C12 C12 C 0 1 N N N 34.322 7.610  18.569 2.255  -3.795 -0.954 GLU 3 CD   polymer 1 1 17 ? ? ? 
PRD_000976 O4  O4  O 0 1 N N N 33.195 7.471  18.072 1.305  -4.316 -0.420 GLU 3 OE1  polymer 1 1 18 ? ? ? 
PRD_000976 O5  O5  O 0 1 N N N 35.306 8.097  17.959 3.222  -4.554 -1.492 GLU 3 OE2  polymer 1 1 19 ? ? ? 
PRD_000976 N3  N3  N 0 1 N N N 32.283 8.396  23.552 -1.217 0.192  -0.406 ILE 4 N    polymer 1 1 20 ? ? ? 
PRD_000976 C13 C13 C 0 1 N N S 31.163 8.776  24.418 -2.441 0.785  0.139  ILE 4 CA   polymer 1 1 21 ? ? ? 
PRD_000976 C14 C14 C 0 1 N N N 29.883 9.099  23.644 -3.621 -0.085 -0.214 ILE 4 C    polymer 1 1 22 ? ? ? 
PRD_000976 O6  O6  O 0 1 N N N 29.912 9.835  22.655 -3.455 -1.099 -0.857 ILE 4 O    polymer 1 1 23 ? ? ? 
PRD_000976 C15 C15 C 0 1 N N S 31.599 10.010 25.241 -2.640 2.180  -0.456 ILE 4 CB   polymer 1 1 24 ? ? ? 
PRD_000976 C16 C16 C 0 1 N N N 32.817 9.657  26.097 -2.759 2.074  -1.977 ILE 4 CG1  polymer 1 1 25 ? ? ? 
PRD_000976 C17 C17 C 0 1 N N N 30.474 10.507 26.091 -1.443 3.063  -0.098 ILE 4 CG2  polymer 1 1 26 ? ? ? 
PRD_000976 C18 C18 C 0 1 N N N 32.664 8.374  26.880 -3.082 3.451  -2.561 ILE 4 CD1  polymer 1 1 27 ? ? ? 
PRD_000976 N4  N4  N 0 1 N N N 28.764 8.504  24.056 -4.859 0.266  0.185  ASA 5 N    polymer 1 1 28 ? ? ? 
PRD_000976 C19 C19 C 0 1 N N S 27.464 8.747  23.410 -6.006 -0.579 -0.158 ASA 5 CA   polymer 1 1 29 ? ? ? 
PRD_000976 C20 C20 C 0 1 N N N 26.718 9.943  23.998 -6.503 -0.217 -1.533 ASA 5 C    polymer 1 1 30 ? ? ? 
PRD_000976 O7  O7  O 0 1 N N N 25.514 10.177 23.721 -5.956 0.657  -2.162 ASA 5 O    polymer 1 1 31 ? ? ? 
PRD_000976 C21 C21 C 0 1 N N N 26.581 7.508  23.498 -7.124 -0.360 0.863  ASA 5 CB   polymer 1 1 32 ? ? ? 
PRD_000976 C22 C22 C 0 1 N N N 26.537 6.762  22.198 -6.668 -0.837 2.218  ASA 5 CG   polymer 1 1 33 ? ? ? 
PRD_000976 O8  O8  O 0 1 N N N 26.036 5.644  22.191 -5.562 -1.305 2.353  ASA 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000976 O9  O9  O 0 1 N Y N 27.032 7.303  21.185 -7.491 -0.743 3.274  ASA 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000976 H1  H1  H 0 1 N N N 38.492 2.236  19.231 9.122  -0.819 0.916  ACE 1 H1   polymer 1 1 36 ? ? ? 
PRD_000976 H2  H2  H 0 1 N N N 38.841 3.946  19.656 8.124  -1.621 -0.321 ACE 1 H2   polymer 1 1 37 ? ? ? 
PRD_000976 H3  H3  H 0 1 N N N 39.260 2.631  20.806 8.721  0.034  -0.594 ACE 1 H3   polymer 1 1 38 ? ? ? 
PRD_000976 H4  H4  H 0 1 N N N 38.075 4.218  22.453 6.043  -0.016 -0.907 VAL 2 H    polymer 1 1 39 ? ? ? 
PRD_000976 H5  H5  H 0 1 N N N 35.194 3.224  22.384 4.699  0.254  1.671  VAL 2 HA   polymer 1 1 40 ? ? ? 
PRD_000976 H6  H6  H 0 1 N N N 36.854 4.419  24.660 3.982  2.611  1.158  VAL 2 HB   polymer 1 1 41 ? ? ? 
PRD_000976 H7  H7  H 0 0 N N N 35.085 3.457  26.112 6.993  2.159  1.376  VAL 2 HG11 polymer 1 1 42 ? ? ? 
PRD_000976 H8  H8  H 0 0 N N N 34.430 4.658  24.949 6.132  3.651  1.827  VAL 2 HG12 polymer 1 1 43 ? ? ? 
PRD_000976 H9  H9  H 0 0 N N N 34.200 2.902  24.651 5.841  2.146  2.732  VAL 2 HG13 polymer 1 1 44 ? ? ? 
PRD_000976 H10 H10 H 0 0 N N N 37.126 2.094  25.481 5.377  3.870  -0.505 VAL 2 HG21 polymer 1 1 45 ? ? ? 
PRD_000976 H11 H11 H 0 0 N N N 36.330 1.486  23.989 6.119  2.330  -1.003 VAL 2 HG22 polymer 1 1 46 ? ? ? 
PRD_000976 H12 H12 H 0 0 N N N 37.902 2.348  23.881 4.379  2.604  -1.261 VAL 2 HG23 polymer 1 1 47 ? ? ? 
PRD_000976 H13 H13 H 0 1 N N N 33.601 4.790  22.328 2.263  0.577  1.313  GLU 3 H    polymer 1 1 48 ? ? ? 
PRD_000976 H14 H14 H 0 1 N N N 34.511 7.628  22.612 1.359  0.167  -1.433 GLU 3 HA   polymer 1 1 49 ? ? ? 
PRD_000976 H15 H15 H 0 1 N N N 32.540 6.516  20.540 1.096  -1.991 0.707  GLU 3 HB2  polymer 1 1 50 ? ? ? 
PRD_000976 H16 H16 H 0 1 N N N 32.911 8.253  20.806 0.227  -1.998 -0.846 GLU 3 HB3  polymer 1 1 51 ? ? ? 
PRD_000976 H17 H17 H 0 1 N N N 35.367 7.680  20.410 2.390  -1.973 -2.057 GLU 3 HG2  polymer 1 1 52 ? ? ? 
PRD_000976 H18 H18 H 0 1 N N N 34.828 6.044  19.902 3.260  -1.966 -0.504 GLU 3 HG3  polymer 1 1 53 ? ? ? 
PRD_000976 H19 H19 H 0 1 N N N 35.046 8.334  17.076 3.115  -5.512 -1.428 GLU 3 HE2  polymer 1 1 54 ? ? ? 
PRD_000976 H20 H20 H 0 1 N N N 32.879 9.109  23.183 -1.264 -0.396 -1.176 ILE 4 H    polymer 1 1 55 ? ? ? 
PRD_000976 H21 H21 H 0 1 N N N 30.949 7.954  25.117 -2.357 0.860  1.223  ILE 4 HA   polymer 1 1 56 ? ? ? 
PRD_000976 H22 H22 H 0 1 N N N 31.889 10.805 24.538 -3.551 2.621  -0.051 ILE 4 HB   polymer 1 1 57 ? ? ? 
PRD_000976 H23 H23 H 0 0 N N N 33.689 9.556  25.434 -1.816 1.716  -2.391 ILE 4 HG12 polymer 1 1 58 ? ? ? 
PRD_000976 H24 H24 H 0 0 N N N 32.990 10.478 26.808 -3.555 1.375  -2.232 ILE 4 HG13 polymer 1 1 59 ? ? ? 
PRD_000976 H25 H25 H 0 0 N N N 30.808 11.383 26.666 -0.532 2.622  -0.503 ILE 4 HG21 polymer 1 1 60 ? ? ? 
PRD_000976 H26 H26 H 0 0 N N N 29.627 10.791 25.449 -1.585 4.057  -0.521 ILE 4 HG22 polymer 1 1 61 ? ? ? 
PRD_000976 H27 H27 H 0 0 N N N 30.159 9.712  26.784 -1.359 3.139  0.987  ILE 4 HG23 polymer 1 1 62 ? ? ? 
PRD_000976 H28 H28 H 0 0 N N N 33.576 8.191  27.467 -3.166 3.375  -3.645 ILE 4 HD11 polymer 1 1 63 ? ? ? 
PRD_000976 H29 H29 H 0 0 N N N 31.803 8.459  27.559 -4.024 3.809  -2.148 ILE 4 HD12 polymer 1 1 64 ? ? ? 
PRD_000976 H30 H30 H 0 0 N N N 32.501 7.537  26.185 -2.285 4.150  -2.307 ILE 4 HD13 polymer 1 1 65 ? ? ? 
PRD_000976 H31 H31 H 0 1 N N N 28.809 7.872  24.829 -4.992 1.077  0.700  ASA 5 H    polymer 1 1 66 ? ? ? 
PRD_000976 H32 H32 H 0 1 N N N 27.641 8.956  22.345 -5.702 -1.626 -0.145 ASA 5 HA   polymer 1 1 67 ? ? ? 
PRD_000976 H33 H33 H 0 1 N Y N 27.240 10.607 24.671 -7.349 -0.739 -1.957 ASA 5 H1   polymer 1 1 68 ? ? ? 
PRD_000976 H34 H34 H 0 1 N N N 26.979 6.842  24.278 -7.367 0.701  0.914  ASA 5 HB2  polymer 1 1 69 ? ? ? 
PRD_000976 H35 H35 H 0 1 N N N 25.560 7.817  23.766 -8.008 -0.921 0.559  ASA 5 HB3  polymer 1 1 70 ? ? ? 
PRD_000976 H36 H36 H 0 1 N Y N 26.953 6.717  20.442 -7.154 -1.062 4.123  ASA 5 HD2  polymer 1 1 71 ? ? ? 
# 
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_000976 C1  O1  DOUB N N 1  
PRD_000976 C1  C2  SING N N 2  
PRD_000976 C2  H1  SING N N 3  
PRD_000976 C2  H2  SING N N 4  
PRD_000976 C2  H3  SING N N 5  
PRD_000976 N1  C3  SING N N 6  
PRD_000976 N1  H4  SING N N 7  
PRD_000976 C3  C4  SING N N 8  
PRD_000976 C3  C5  SING N N 9  
PRD_000976 C3  H5  SING N N 10 
PRD_000976 C4  O2  DOUB N N 11 
PRD_000976 C5  C6  SING N N 12 
PRD_000976 C5  C7  SING N N 13 
PRD_000976 C5  H6  SING N N 14 
PRD_000976 C6  H7  SING N N 15 
PRD_000976 C6  H8  SING N N 16 
PRD_000976 C6  H9  SING N N 17 
PRD_000976 C7  H10 SING N N 18 
PRD_000976 C7  H11 SING N N 19 
PRD_000976 C7  H12 SING N N 20 
PRD_000976 N2  C8  SING N N 21 
PRD_000976 N2  H13 SING N N 22 
PRD_000976 C8  C9  SING N N 23 
PRD_000976 C8  C10 SING N N 24 
PRD_000976 C8  H14 SING N N 25 
PRD_000976 C9  O3  DOUB N N 26 
PRD_000976 C10 C11 SING N N 27 
PRD_000976 C10 H15 SING N N 28 
PRD_000976 C10 H16 SING N N 29 
PRD_000976 C11 C12 SING N N 30 
PRD_000976 C11 H17 SING N N 31 
PRD_000976 C11 H18 SING N N 32 
PRD_000976 C12 O4  DOUB N N 33 
PRD_000976 C12 O5  SING N N 34 
PRD_000976 O5  H19 SING N N 35 
PRD_000976 N3  C13 SING N N 36 
PRD_000976 N3  H20 SING N N 37 
PRD_000976 C13 C14 SING N N 38 
PRD_000976 C13 C15 SING N N 39 
PRD_000976 C13 H21 SING N N 40 
PRD_000976 C14 O6  DOUB N N 41 
PRD_000976 C15 C16 SING N N 42 
PRD_000976 C15 C17 SING N N 43 
PRD_000976 C15 H22 SING N N 44 
PRD_000976 C16 C18 SING N N 45 
PRD_000976 C16 H23 SING N N 46 
PRD_000976 C16 H24 SING N N 47 
PRD_000976 C17 H25 SING N N 48 
PRD_000976 C17 H26 SING N N 49 
PRD_000976 C17 H27 SING N N 50 
PRD_000976 C18 H28 SING N N 51 
PRD_000976 C18 H29 SING N N 52 
PRD_000976 C18 H30 SING N N 53 
PRD_000976 N4  C19 SING N N 54 
PRD_000976 N4  H31 SING N N 55 
PRD_000976 C19 C20 SING N N 56 
PRD_000976 C19 C21 SING N N 57 
PRD_000976 C19 H32 SING N N 58 
PRD_000976 C20 O7  DOUB N N 59 
PRD_000976 C20 H33 SING N N 60 
PRD_000976 C21 C22 SING N N 61 
PRD_000976 C21 H34 SING N N 62 
PRD_000976 C21 H35 SING N N 63 
PRD_000976 C22 O8  DOUB N N 64 
PRD_000976 C22 O9  SING N N 65 
PRD_000976 O9  H36 SING N N 66 
PRD_000976 C1  N1  SING N N 67 
PRD_000976 C4  N2  SING N N 68 
PRD_000976 C9  N3  SING N N 69 
PRD_000976 C14 N4  SING N N 70 
# 
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_000976 SMILES           ACDLabs              12.01 "O=C(NC(C=O)CC(=O)O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)CCC(=O)O)C(C)CC"                                                                                                                                                                     
PRD_000976 InChI            InChI                1.03  "InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15+,18-,19-/m0/s1" 
PRD_000976 InChIKey         InChI                1.03  KYUFGGNCJRWMDN-DYOXLCOFSA-N                                                                                                                                                                                                              
PRD_000976 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O"                                                                                                                                               
PRD_000976 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(C)=O)C(C)C)C(=O)N[CH](CC(O)=O)C=O"                                                                                                                                                      
PRD_000976 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C"                                                                                                                                               
PRD_000976 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)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_000976 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-isoleucinamide"                                                                                                                
PRD_000976 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
