data_PRDCC_000422
# 
_chem_comp.id                                    PRD_000422 
_chem_comp.name                                  Ac-Asp-Glu-Val-Asp-Aldehyde 
_chem_comp.formula                               "C20 H32 N4 O11" 
_chem_comp.formula_weight                        504.488 
_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_000422 C1  C1  C 0 1 N N N -6.762  71.927 27.017 6.465  -0.738 -0.192 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000422 O1  O1  O 0 1 N N N -5.579  72.073 26.712 6.064  -1.441 0.711  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000422 C2  C2  C 0 1 N N N -7.180  71.677 28.447 7.642  -1.178 -1.024 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000422 N1  N1  N 0 1 N N N -7.751  71.986 26.132 5.853  0.434  -0.456 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_000422 C3  C3  C 0 1 N N S -7.477  72.148 24.704 4.641  0.808  0.276  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_000422 C4  C4  C 0 1 N N N -7.078  73.588 24.394 3.448  0.130  -0.346 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_000422 O2  O2  O 0 1 N N N -7.757  74.528 24.849 3.596  -0.596 -1.306 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_000422 C5  C5  C 0 1 N N N -8.697  71.742 23.880 4.455  2.326  0.213  ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_000422 C6  C6  C 0 1 N N N -9.073  70.282 23.938 5.579  3.001  0.956  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_000422 O3  O3  O 0 1 N N N -8.192  69.391 23.914 6.383  2.338  1.567  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_000422 O4  O4  O 0 1 N N N -10.293 69.983 23.973 5.686  4.339  0.939  ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_000422 N2  N2  N 0 1 N N N -6.006  73.766 23.618 2.217  0.329  0.165  GLU 3 N    polymer 1 1 12 ? ? ? 
PRD_000422 C7  C7  C 0 1 N N S -5.514  75.096 23.260 1.057  -0.331 -0.440 GLU 3 CA   polymer 1 1 13 ? ? ? 
PRD_000422 C8  C8  C 0 1 N N N -5.088  75.142 21.792 -0.186 0.467  -0.142 GLU 3 C    polymer 1 1 14 ? ? ? 
PRD_000422 O5  O5  O 0 1 N N N -4.796  74.043 21.289 -0.111 1.486  0.510  GLU 3 O    polymer 1 1 15 ? ? ? 
PRD_000422 C9  C9  C 0 1 N N N -4.291  75.460 24.123 0.911  -1.739 0.141  GLU 3 CB   polymer 1 1 16 ? ? ? 
PRD_000422 C10 C10 C 0 1 N N N -4.522  75.307 25.629 2.117  -2.587 -0.266 GLU 3 CG   polymer 1 1 17 ? ? ? 
PRD_000422 C11 C11 C 0 1 N N N -3.376  75.839 26.473 1.973  -3.974 0.306  GLU 3 CD   polymer 1 1 18 ? ? ? 
PRD_000422 O6  O6  O 0 1 N N N -2.206  75.879 26.028 1.005  -4.255 0.972  GLU 3 OE1  polymer 1 1 19 ? ? ? 
PRD_000422 O7  O7  O 0 1 N N N -3.619  76.247 27.642 2.920  -4.896 0.076  GLU 3 OE2  polymer 1 1 20 ? ? ? 
PRD_000422 N3  N3  N 0 1 N N N -4.983  76.297 21.141 -1.382 0.047  -0.602 VAL 4 N    polymer 1 1 21 ? ? ? 
PRD_000422 C12 C12 C 0 1 N N S -4.507  76.241 19.739 -2.591 0.823  -0.313 VAL 4 CA   polymer 1 1 22 ? ? ? 
PRD_000422 C13 C13 C 0 1 N N N -3.078  76.724 19.529 -3.793 -0.084 -0.364 VAL 4 C    polymer 1 1 23 ? ? ? 
PRD_000422 O8  O8  O 0 1 N N N -2.561  77.585 20.235 -3.655 -1.262 -0.617 VAL 4 O    polymer 1 1 24 ? ? ? 
PRD_000422 C14 C14 C 0 1 N N N -5.462  77.037 18.829 -2.745 1.934  -1.354 VAL 4 CB   polymer 1 1 25 ? ? ? 
PRD_000422 C15 C15 C 0 1 N N N -6.841  76.382 18.788 -1.524 2.854  -1.302 VAL 4 CG1  polymer 1 1 26 ? ? ? 
PRD_000422 C16 C16 C 0 1 N N N -5.610  78.489 19.249 -2.858 1.314  -2.749 VAL 4 CG2  polymer 1 1 27 ? ? ? 
PRD_000422 C17 C17 C 0 1 N N N -1.079  77.542 16.892 -6.679 -0.589 -1.625 ASJ 5 C    polymer 1 1 28 ? ? ? 
PRD_000422 N4  N4  N 0 1 N N N -2.388  76.185 18.514 -5.023 0.414  -0.129 ASJ 5 N    polymer 1 1 29 ? ? ? 
PRD_000422 O9  O9  O 0 1 N N N 0.151   77.984 16.358 -7.144 0.684  -2.079 ASJ 5 O    polymer 1 1 30 ? ? ? 
PRD_000422 C18 C18 C 0 1 N N S -1.060  76.534 18.033 -6.193 -0.467 -0.179 ASJ 5 CA   polymer 1 1 31 ? ? ? 
PRD_000422 C19 C19 C 0 1 N N N -0.313  75.245 17.640 -7.310 0.119  0.687  ASJ 5 CB   polymer 1 1 32 ? ? ? 
PRD_000422 C20 C20 C 0 1 N N N 0.361   74.527 18.792 -6.876 0.125  2.130  ASJ 5 CG   polymer 1 1 33 ? ? ? 
PRD_000422 O10 O10 O 0 1 N N N 0.758   75.209 19.761 -7.702 0.598  3.077  ASJ 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000422 O11 O11 O 0 1 N N N 0.808   73.356 18.678 -5.785 -0.296 2.435  ASJ 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000422 H1  H1  H 0 1 N N N -6.289  71.656 29.092 7.289  -1.758 -1.876 ACE 1 H1   polymer 1 1 36 ? ? ? 
PRD_000422 H2  H2  H 0 1 N N N -7.853  72.482 28.778 8.182  -0.301 -1.380 ACE 1 H2   polymer 1 1 37 ? ? ? 
PRD_000422 H3  H3  H 0 1 N N N -7.703  70.711 28.513 8.307  -1.792 -0.417 ACE 1 H3   polymer 1 1 38 ? ? ? 
PRD_000422 H4  H4  H 0 1 N N N -8.698  71.919 26.447 6.215  1.029  -1.131 ASP 2 H    polymer 1 1 39 ? ? ? 
PRD_000422 H5  H5  H 0 1 N N N -6.640  71.492 24.423 4.734  0.497  1.317  ASP 2 HA   polymer 1 1 40 ? ? ? 
PRD_000422 H6  H6  H 0 1 N N N -9.557  72.326 24.240 4.462  2.649  -0.828 ASP 2 HB2  polymer 1 1 41 ? ? ? 
PRD_000422 H7  H7  H 0 1 N N N -8.494  71.997 22.829 3.503  2.595  0.671  ASP 2 HB3  polymer 1 1 42 ? ? ? 
PRD_000422 H8  H8  H 0 1 N N N -10.388 69.038 23.977 6.423  4.727  1.431  ASP 2 HD2  polymer 1 1 43 ? ? ? 
PRD_000422 H9  H9  H 0 1 N N N -5.523  72.963 23.270 2.099  0.909  0.934  GLU 3 H    polymer 1 1 44 ? ? ? 
PRD_000422 H10 H10 H 0 1 N N N -6.303  75.844 23.428 1.198  -0.396 -1.518 GLU 3 HA   polymer 1 1 45 ? ? ? 
PRD_000422 H11 H11 H 0 1 N N N -3.456  74.805 23.833 0.859  -1.680 1.229  GLU 3 HB2  polymer 1 1 46 ? ? ? 
PRD_000422 H12 H12 H 0 1 N N N -4.023  76.507 23.919 -0.001 -2.197 -0.241 GLU 3 HB3  polymer 1 1 47 ? ? ? 
PRD_000422 H13 H13 H 0 1 N N N -5.437  75.855 25.899 2.169  -2.646 -1.354 GLU 3 HG2  polymer 1 1 48 ? ? ? 
PRD_000422 H14 H14 H 0 1 N N N -4.654  74.239 25.855 3.029  -2.129 0.116  GLU 3 HG3  polymer 1 1 49 ? ? ? 
PRD_000422 H15 H15 H 0 1 N N N -2.814  76.549 28.046 2.784  -5.772 0.464  GLU 3 HE2  polymer 1 1 50 ? ? ? 
PRD_000422 H16 H16 H 0 1 N N N -5.215  77.166 21.579 -1.442 -0.768 -1.124 VAL 4 H    polymer 1 1 51 ? ? ? 
PRD_000422 H17 H17 H 0 1 N N N -4.549  75.192 19.412 -2.510 1.264  0.680  VAL 4 HA   polymer 1 1 52 ? ? ? 
PRD_000422 H18 H18 H 0 1 N N N -5.048  77.018 17.810 -3.644 2.511  -1.139 VAL 4 HB   polymer 1 1 53 ? ? ? 
PRD_000422 H19 H19 H 0 0 N N N -7.505  76.966 18.134 -0.624 2.277  -1.517 VAL 4 HG11 polymer 1 1 54 ? ? ? 
PRD_000422 H20 H20 H 0 0 N N N -6.749  75.358 18.397 -1.634 3.645  -2.044 VAL 4 HG12 polymer 1 1 55 ? ? ? 
PRD_000422 H21 H21 H 0 0 N N N -7.262  76.350 19.804 -1.444 3.296  -0.309 VAL 4 HG13 polymer 1 1 56 ? ? ? 
PRD_000422 H22 H22 H 0 0 N N N -6.301  79.001 18.563 -3.727 0.658  -2.786 VAL 4 HG21 polymer 1 1 57 ? ? ? 
PRD_000422 H23 H23 H 0 0 N N N -6.008  78.535 20.273 -2.967 2.105  -3.490 VAL 4 HG22 polymer 1 1 58 ? ? ? 
PRD_000422 H24 H24 H 0 0 N N N -4.627  78.982 19.215 -1.958 0.737  -2.963 VAL 4 HG23 polymer 1 1 59 ? ? ? 
PRD_000422 H25 H25 H 0 1 N N N -1.613  78.432 17.255 -7.492 -1.312 -1.675 ASJ 5 H3   polymer 1 1 60 ? ? ? 
PRD_000422 H26 H26 H 0 1 N Y N -1.645  77.086 16.067 -5.856 -0.922 -2.257 ASJ 5 HAA  polymer 1 1 61 ? ? ? 
PRD_000422 H27 H27 H 0 1 N N N -2.847  75.445 18.022 -5.135 1.357  0.073  ASJ 5 H    polymer 1 1 62 ? ? ? 
PRD_000422 H28 H28 H 0 1 N N N -0.012  78.606 15.658 -7.469 0.681  -2.990 ASJ 5 HO   polymer 1 1 63 ? ? ? 
PRD_000422 H29 H29 H 0 1 N N N -0.503  76.991 18.864 -5.920 -1.453 0.197  ASJ 5 HA   polymer 1 1 64 ? ? ? 
PRD_000422 H30 H30 H 0 1 N N N -1.038  74.555 17.183 -7.521 1.139  0.367  ASJ 5 HB   polymer 1 1 65 ? ? ? 
PRD_000422 H31 H31 H 0 1 N N N 0.459   75.508 16.902 -8.209 -0.489 0.580  ASJ 5 HBA  polymer 1 1 66 ? ? ? 
PRD_000422 H32 H32 H 0 0 N N N 1.368   74.698 20.280 -7.379 0.581  3.989  ASJ 5 HOD1 polymer 1 1 67 ? ? ? 
# 
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_000422 C1  O1  DOUB N N 1  
PRD_000422 C1  C2  SING N N 2  
PRD_000422 C2  H1  SING N N 3  
PRD_000422 C2  H2  SING N N 4  
PRD_000422 C2  H3  SING N N 5  
PRD_000422 N1  C3  SING N N 6  
PRD_000422 N1  H4  SING N N 7  
PRD_000422 C3  C4  SING N N 8  
PRD_000422 C3  C5  SING N N 9  
PRD_000422 C3  H5  SING N N 10 
PRD_000422 C4  O2  DOUB N N 11 
PRD_000422 C5  C6  SING N N 12 
PRD_000422 C5  H6  SING N N 13 
PRD_000422 C5  H7  SING N N 14 
PRD_000422 C6  O3  DOUB N N 15 
PRD_000422 C6  O4  SING N N 16 
PRD_000422 O4  H8  SING N N 17 
PRD_000422 N2  C7  SING N N 18 
PRD_000422 N2  H9  SING N N 19 
PRD_000422 C7  C8  SING N N 20 
PRD_000422 C7  C9  SING N N 21 
PRD_000422 C7  H10 SING N N 22 
PRD_000422 C8  O5  DOUB N N 23 
PRD_000422 C9  C10 SING N N 24 
PRD_000422 C9  H11 SING N N 25 
PRD_000422 C9  H12 SING N N 26 
PRD_000422 C10 C11 SING N N 27 
PRD_000422 C10 H13 SING N N 28 
PRD_000422 C10 H14 SING N N 29 
PRD_000422 C11 O6  DOUB N N 30 
PRD_000422 C11 O7  SING N N 31 
PRD_000422 O7  H15 SING N N 32 
PRD_000422 N3  C12 SING N N 33 
PRD_000422 N3  H16 SING N N 34 
PRD_000422 C12 C13 SING N N 35 
PRD_000422 C12 C14 SING N N 36 
PRD_000422 C12 H17 SING N N 37 
PRD_000422 C13 O8  DOUB N N 38 
PRD_000422 C14 C15 SING N N 39 
PRD_000422 C14 C16 SING N N 40 
PRD_000422 C14 H18 SING N N 41 
PRD_000422 C15 H19 SING N N 42 
PRD_000422 C15 H20 SING N N 43 
PRD_000422 C15 H21 SING N N 44 
PRD_000422 C16 H22 SING N N 45 
PRD_000422 C16 H23 SING N N 46 
PRD_000422 C16 H24 SING N N 47 
PRD_000422 C17 O9  SING N N 48 
PRD_000422 C17 C18 SING N N 49 
PRD_000422 C17 H25 SING N N 50 
PRD_000422 C17 H26 SING N N 51 
PRD_000422 C18 N4  SING N N 52 
PRD_000422 N4  H27 SING N N 53 
PRD_000422 O9  H28 SING N N 54 
PRD_000422 C19 C18 SING N N 55 
PRD_000422 C18 H29 SING N N 56 
PRD_000422 C19 C20 SING N N 57 
PRD_000422 C19 H30 SING N N 58 
PRD_000422 C19 H31 SING N N 59 
PRD_000422 C20 O11 DOUB N N 60 
PRD_000422 C20 O10 SING N N 61 
PRD_000422 O10 H32 SING N N 62 
PRD_000422 C1  N1  SING N N 63 
PRD_000422 N4  C13 SING N N 64 
PRD_000422 C4  N2  SING N N 65 
PRD_000422 C8  N3  SING N N 66 
# 
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_000422 SMILES           ACDLabs              12.01 "O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)C(C)C"                                                                                                                                                
PRD_000422 InChI            InChI                1.03  "InChI=1S/C20H32N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h9,11-13,17,25H,4-8H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)" 
PRD_000422 InChIKey         InChI                1.03  RVYBZDAJEFLRMC-UHFFFAOYSA-N                                                                                                                                                                                         
PRD_000422 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O"                                                                                                                                
PRD_000422 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O"                                                                                                                                    
PRD_000422 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C"                                                                                                                              
PRD_000422 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC(=O)O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)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_000422 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-valinamide"                                                                                                                      
PRD_000422 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
