data_PRDCC_000252
# 
_chem_comp.id                                    PRD_000252 
_chem_comp.name                                  Ac-Tyr-Val-Ala-Asp-Aldehyde 
_chem_comp.formula                               "C23 H32 N4 O8" 
_chem_comp.formula_weight                        492.522 
_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_000252 C1  C1  C 0 1 N N N 31.350 70.626 10.245 5.128  2.321  0.128  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000252 O1  O1  O 0 1 N N N 31.291 71.839 10.357 4.510  2.389  1.169  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000252 C2  C2  C 0 1 N N N 30.390 69.901 9.325  6.231  3.305  -0.160 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000252 N1  N1  N 0 1 N N N 32.258 69.913 10.921 4.830  1.360  -0.770 TYR 2 N    polymer 1 1 4  ? ? ? 
PRD_000252 C3  C3  C 0 1 N N S 33.091 68.892 10.306 3.761  0.399  -0.488 TYR 2 CA   polymer 1 1 5  ? ? ? 
PRD_000252 C4  C4  C 0 1 N N N 32.384 67.583 10.184 2.460  1.136  -0.298 TYR 2 C    polymer 1 1 6  ? ? ? 
PRD_000252 O2  O2  O 0 1 N N N 31.733 67.123 11.101 2.467  2.319  -0.028 TYR 2 O    polymer 1 1 7  ? ? ? 
PRD_000252 C5  C5  C 0 1 N N N 34.344 68.731 11.142 4.097  -0.378 0.787  TYR 2 CB   polymer 1 1 8  ? ? ? 
PRD_000252 C6  C6  C 0 1 Y N N 35.303 69.751 10.615 5.332  -1.211 0.556  TYR 2 CG   polymer 1 1 9  ? ? ? 
PRD_000252 C7  C7  C 0 1 Y N N 35.289 71.051 11.115 6.581  -0.683 0.824  TYR 2 CD1  polymer 1 1 10 ? ? ? 
PRD_000252 C8  C8  C 0 1 Y N N 36.161 69.416 9.569  5.213  -2.504 0.082  TYR 2 CD2  polymer 1 1 11 ? ? ? 
PRD_000252 C9  C9  C 0 1 Y N N 36.099 72.022 10.527 7.714  -1.444 0.614  TYR 2 CE1  polymer 1 1 12 ? ? ? 
PRD_000252 C10 C10 C 0 1 Y N N 36.970 70.383 8.976  6.343  -3.270 -0.131 TYR 2 CE2  polymer 1 1 13 ? ? ? 
PRD_000252 C11 C11 C 0 1 Y N N 36.953 71.690 9.466  7.598  -2.740 0.132  TYR 2 CZ   polymer 1 1 14 ? ? ? 
PRD_000252 O3  O3  O 0 1 N N N 37.676 72.685 8.838  8.711  -3.491 -0.076 TYR 2 OH   polymer 1 1 15 ? ? ? 
PRD_000252 N2  N2  N 0 1 N N N 32.519 66.996 9.010  1.290  0.481  -0.429 VAL 3 N    polymer 1 1 16 ? ? ? 
PRD_000252 C12 C12 C 0 1 N N S 31.871 65.721 8.753  0.025  1.198  -0.244 VAL 3 CA   polymer 1 1 17 ? ? ? 
PRD_000252 C13 C13 C 0 1 N N N 32.965 64.819 8.250  -1.049 0.223  0.167  VAL 3 C    polymer 1 1 18 ? ? ? 
PRD_000252 O4  O4  O 0 1 N N N 33.922 65.287 7.654  -0.784 -0.953 0.293  VAL 3 O    polymer 1 1 19 ? ? ? 
PRD_000252 C14 C14 C 0 1 N N N 30.757 65.943 7.701  -0.375 1.873  -1.558 VAL 3 CB   polymer 1 1 20 ? ? ? 
PRD_000252 C15 C15 C 0 1 N N N 30.180 64.647 7.128  0.716  2.862  -1.975 VAL 3 CG1  polymer 1 1 21 ? ? ? 
PRD_000252 C16 C16 C 0 1 N N N 29.599 66.622 8.406  -0.544 0.811  -2.646 VAL 3 CG2  polymer 1 1 22 ? ? ? 
PRD_000252 N3  N3  N 0 1 N N N 32.812 63.537 8.509  -2.304 0.660  0.394  ALA 4 N    polymer 1 1 23 ? ? ? 
PRD_000252 C17 C17 C 0 1 N N S 33.761 62.610 7.931  -3.348 -0.287 0.793  ALA 4 CA   polymer 1 1 24 ? ? ? 
PRD_000252 C18 C18 C 0 1 N N N 33.246 62.059 6.641  -4.697 0.257  0.401  ALA 4 C    polymer 1 1 25 ? ? ? 
PRD_000252 O5  O5  O 0 1 N N N 32.051 62.112 6.403  -4.778 1.331  -0.158 ALA 4 O    polymer 1 1 26 ? ? ? 
PRD_000252 C19 C19 C 0 1 N N N 34.021 61.465 8.888  -3.300 -0.489 2.309  ALA 4 CB   polymer 1 1 27 ? ? ? 
PRD_000252 N4  N4  N 0 1 N N N 34.190 61.540 5.872  -5.813 -0.448 0.670  ASA 5 N    polymer 1 1 28 ? ? ? 
PRD_000252 C20 C20 C 0 1 N N S 34.173 61.378 4.413  -7.124 0.081  0.289  ASA 5 CA   polymer 1 1 29 ? ? ? 
PRD_000252 C21 C21 C 0 1 N N N 34.544 59.923 4.026  -7.625 1.008  1.366  ASA 5 C    polymer 1 1 30 ? ? ? 
PRD_000252 O6  O6  O 0 1 N N N 33.431 59.056 3.738  -6.955 1.207  2.351  ASA 5 O    polymer 1 1 31 ? ? ? 
PRD_000252 C22 C22 C 0 1 N N N 35.196 62.351 3.847  -8.110 -1.076 0.113  ASA 5 CB   polymer 1 1 32 ? ? ? 
PRD_000252 C23 C23 C 0 1 N N N 34.801 62.911 2.529  -7.675 -1.936 -1.045 ASA 5 CG   polymer 1 1 33 ? ? ? 
PRD_000252 O7  O7  O 0 1 N N N 33.913 62.356 1.872  -6.678 -1.653 -1.667 ASA 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000252 O8  O8  O 0 1 N Y N 35.426 63.905 2.174  -8.394 -3.017 -1.386 ASA 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000252 H1  H1  H 0 1 N N N 29.719 70.630 8.847  7.176  2.912  0.214  ACE 1 H1   polymer 1 1 36 ? ? ? 
PRD_000252 H2  H2  H 0 1 N N N 30.959 69.364 8.551  6.305  3.465  -1.236 ACE 1 H2   polymer 1 1 37 ? ? ? 
PRD_000252 H3  H3  H 0 1 N N N 29.796 69.182 9.908  6.011  4.252  0.333  ACE 1 H3   polymer 1 1 38 ? ? ? 
PRD_000252 H4  H4  H 0 1 N N N 32.370 70.091 11.899 5.324  1.306  -1.603 TYR 2 H    polymer 1 1 39 ? ? ? 
PRD_000252 H5  H5  H 0 1 N N N 33.387 69.226 9.301  3.667  -0.295 -1.322 TYR 2 HA   polymer 1 1 40 ? ? ? 
PRD_000252 H6  H6  H 0 1 N N N 34.126 68.919 12.204 4.279  0.323  1.602  TYR 2 HB2  polymer 1 1 41 ? ? ? 
PRD_000252 H7  H7  H 0 1 N N N 34.757 67.718 11.027 3.263  -1.029 1.046  TYR 2 HB3  polymer 1 1 42 ? ? ? 
PRD_000252 H8  H8  H 0 1 N N N 34.655 71.305 11.952 6.671  0.326  1.199  TYR 2 HD1  polymer 1 1 43 ? ? ? 
PRD_000252 H9  H9  H 0 1 N N N 36.199 68.397 9.215  4.236  -2.916 -0.123 TYR 2 HD2  polymer 1 1 44 ? ? ? 
PRD_000252 H10 H10 H 0 1 N N N 36.068 73.038 10.892 8.690  -1.031 0.823  TYR 2 HE1  polymer 1 1 45 ? ? ? 
PRD_000252 H11 H11 H 0 1 N N N 37.606 70.123 8.143  6.249  -4.280 -0.500 TYR 2 HE2  polymer 1 1 46 ? ? ? 
PRD_000252 H12 H12 H 0 1 N N N 38.204 72.305 8.145  8.984  -4.012 0.692  TYR 2 HH   polymer 1 1 47 ? ? ? 
PRD_000252 H13 H13 H 0 1 N N N 33.068 67.429 8.296  1.284  -0.464 -0.645 VAL 3 H    polymer 1 1 48 ? ? ? 
PRD_000252 H14 H14 H 0 1 N N N 31.433 65.310 9.674  0.146  1.954  0.531  VAL 3 HA   polymer 1 1 49 ? ? ? 
PRD_000252 H15 H15 H 0 1 N N N 31.134 66.580 6.888  -1.316 2.406  -1.421 VAL 3 HB   polymer 1 1 50 ? ? ? 
PRD_000252 H16 H16 H 0 0 N N N 29.399 64.887 6.392  0.431  3.343  -2.911 VAL 3 HG11 polymer 1 1 51 ? ? ? 
PRD_000252 H17 H17 H 0 0 N N N 30.981 64.074 6.639  0.836  3.618  -1.199 VAL 3 HG12 polymer 1 1 52 ? ? ? 
PRD_000252 H18 H18 H 0 0 N N N 29.745 64.048 7.942  1.656  2.329  -2.112 VAL 3 HG13 polymer 1 1 53 ? ? ? 
PRD_000252 H19 H19 H 0 0 N N N 28.784 66.797 7.688  -1.321 0.107  -2.349 VAL 3 HG21 polymer 1 1 54 ? ? ? 
PRD_000252 H20 H20 H 0 0 N N N 29.237 65.978 9.221  -0.829 1.293  -3.582 VAL 3 HG22 polymer 1 1 55 ? ? ? 
PRD_000252 H21 H21 H 0 0 N N N 29.935 67.584 8.821  0.397  0.278  -2.783 VAL 3 HG23 polymer 1 1 56 ? ? ? 
PRD_000252 H22 H22 H 0 1 N N N 32.063 63.214 9.087  -2.516 1.601  0.293  ALA 4 H    polymer 1 1 57 ? ? ? 
PRD_000252 H23 H23 H 0 1 N N N 34.712 63.130 7.741  -3.182 -1.242 0.294  ALA 4 HA   polymer 1 1 58 ? ? ? 
PRD_000252 H24 H24 H 0 1 N N N 34.743 60.767 8.438  -3.466 0.466  2.808  ALA 4 HB1  polymer 1 1 59 ? ? ? 
PRD_000252 H25 H25 H 0 1 N N N 34.430 61.860 9.830  -4.077 -1.193 2.606  ALA 4 HB2  polymer 1 1 60 ? ? ? 
PRD_000252 H26 H26 H 0 1 N N N 33.078 60.936 9.091  -2.325 -0.882 2.593  ALA 4 HB3  polymer 1 1 61 ? ? ? 
PRD_000252 H27 H27 H 0 1 N N N 35.013 61.220 6.341  -5.748 -1.307 1.117  ASA 5 H    polymer 1 1 62 ? ? ? 
PRD_000252 H28 H28 H 0 1 N N N 33.176 61.616 4.013  -7.036 0.628  -0.650 ASA 5 HA   polymer 1 1 63 ? ? ? 
PRD_000252 H29 H29 H 0 1 N Y N 35.568 59.583 3.976  -8.582 1.496  1.257  ASA 5 H1   polymer 1 1 64 ? ? ? 
PRD_000252 H30 H30 H 0 1 N N N 35.319 63.182 4.557  -8.132 -1.676 1.023  ASA 5 HB2  polymer 1 1 65 ? ? ? 
PRD_000252 H31 H31 H 0 1 N N N 36.154 61.823 3.730  -9.106 -0.678 -0.083 ASA 5 HB3  polymer 1 1 66 ? ? ? 
PRD_000252 H32 H32 H 0 1 N Y N 35.122 64.181 1.317  -8.075 -3.537 -2.136 ASA 5 HD2  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_000252 C1  O1  DOUB N N 1  
PRD_000252 C1  C2  SING N N 2  
PRD_000252 C2  H1  SING N N 3  
PRD_000252 C2  H2  SING N N 4  
PRD_000252 C2  H3  SING N N 5  
PRD_000252 N1  C3  SING N N 6  
PRD_000252 N1  H4  SING N N 7  
PRD_000252 C3  C4  SING N N 8  
PRD_000252 C3  C5  SING N N 9  
PRD_000252 C3  H5  SING N N 10 
PRD_000252 C4  O2  DOUB N N 11 
PRD_000252 C5  C6  SING N N 12 
PRD_000252 C5  H6  SING N N 13 
PRD_000252 C5  H7  SING N N 14 
PRD_000252 C6  C7  DOUB Y N 15 
PRD_000252 C6  C8  SING Y N 16 
PRD_000252 C7  C9  SING Y N 17 
PRD_000252 C7  H8  SING N N 18 
PRD_000252 C8  C10 DOUB Y N 19 
PRD_000252 C8  H9  SING N N 20 
PRD_000252 C9  C11 DOUB Y N 21 
PRD_000252 C9  H10 SING N N 22 
PRD_000252 C10 C11 SING Y N 23 
PRD_000252 C10 H11 SING N N 24 
PRD_000252 C11 O3  SING N N 25 
PRD_000252 O3  H12 SING N N 26 
PRD_000252 N2  C12 SING N N 27 
PRD_000252 N2  H13 SING N N 28 
PRD_000252 C12 C13 SING N N 29 
PRD_000252 C12 C14 SING N N 30 
PRD_000252 C12 H14 SING N N 31 
PRD_000252 C13 O4  DOUB N N 32 
PRD_000252 C14 C15 SING N N 33 
PRD_000252 C14 C16 SING N N 34 
PRD_000252 C14 H15 SING N N 35 
PRD_000252 C15 H16 SING N N 36 
PRD_000252 C15 H17 SING N N 37 
PRD_000252 C15 H18 SING N N 38 
PRD_000252 C16 H19 SING N N 39 
PRD_000252 C16 H20 SING N N 40 
PRD_000252 C16 H21 SING N N 41 
PRD_000252 N3  C17 SING N N 42 
PRD_000252 N3  H22 SING N N 43 
PRD_000252 C17 C18 SING N N 44 
PRD_000252 C17 C19 SING N N 45 
PRD_000252 C17 H23 SING N N 46 
PRD_000252 C18 O5  DOUB N N 47 
PRD_000252 C19 H24 SING N N 48 
PRD_000252 C19 H25 SING N N 49 
PRD_000252 C19 H26 SING N N 50 
PRD_000252 N4  C20 SING N N 51 
PRD_000252 N4  H27 SING N N 52 
PRD_000252 C20 C21 SING N N 53 
PRD_000252 C20 C22 SING N N 54 
PRD_000252 C20 H28 SING N N 55 
PRD_000252 C21 O6  DOUB N N 56 
PRD_000252 C21 H29 SING N N 57 
PRD_000252 C22 C23 SING N N 58 
PRD_000252 C22 H30 SING N N 59 
PRD_000252 C22 H31 SING N N 60 
PRD_000252 C23 O7  DOUB N N 61 
PRD_000252 C23 O8  SING N N 62 
PRD_000252 O8  H32 SING N N 63 
PRD_000252 C1  N1  SING N N 64 
PRD_000252 C18 N4  SING N N 65 
PRD_000252 C4  N2  SING N N 66 
PRD_000252 C13 N3  SING N N 67 
# 
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_000252 SMILES           ACDLabs              12.01 "O=C(O)CC(C=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C)C"                                                                                                                                          
PRD_000252 InChI            InChI                1.03  "InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)" 
PRD_000252 InChIKey         InChI                1.03  LPIARALSGDVZEP-UHFFFAOYSA-N                                                                                                                                                                                  
PRD_000252 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O"                                                                                                                        
PRD_000252 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O"                                                                                                                              
PRD_000252 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C"                                                                                                                        
PRD_000252 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(Cc1ccc(cc1)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_000252 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-tyrosyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide"                                                                           
PRD_000252 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoic acid" 
# 
