data_PRDCC_001052
# 
_chem_comp.id                                    PRD_001052 
_chem_comp.name                                  "N-acetyl-L-alpha-aspartyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide" 
_chem_comp.formula                               "C18 H28 N4 O9" 
_chem_comp.formula_weight                        444.436 
_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_001052 C1  C1  C 0 1 N N N 5.107  27.412 28.546 6.439  -1.246 -0.116 ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_001052 O1  O1  O 0 1 N N N 5.241  27.035 27.377 6.149  -1.674 0.981  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_001052 C2  C2  C 0 1 N N N 6.019  28.449 29.160 7.548  -1.890 -0.908 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_001052 N1  N1  N 0 1 N N N 4.079  27.000 29.282 5.765  -0.197 -0.630 ASP 2 N    polymer 1 1 4  ? ? ? 
PRD_001052 C3  C3  C 0 1 N N S 3.147  25.994 28.764 4.614  0.356  0.088  ASP 2 CA   polymer 1 1 5  ? ? ? 
PRD_001052 C4  C4  C 0 1 N N N 2.084  26.654 27.894 3.374  -0.417 -0.280 ASP 2 C    polymer 1 1 6  ? ? ? 
PRD_001052 O2  O2  O 0 1 N N N 1.548  27.705 28.254 3.445  -1.340 -1.064 ASP 2 O    polymer 1 1 7  ? ? ? 
PRD_001052 C5  C5  C 0 1 N N N 2.518  25.193 29.915 4.431  1.826  -0.297 ASP 2 CB   polymer 1 1 8  ? ? ? 
PRD_001052 C6  C6  C 0 1 N N N 3.536  24.339 30.644 5.629  2.617  0.163  ASP 2 CG   polymer 1 1 9  ? ? ? 
PRD_001052 O3  O3  O 0 1 N N N 4.287  23.598 29.964 6.485  2.086  0.829  ASP 2 OD1  polymer 1 1 10 ? ? ? 
PRD_001052 O4  O4  O 0 1 N N N 3.590  24.390 31.898 5.744  3.913  -0.169 ASP 2 OD2  polymer 1 1 11 ? ? ? 
PRD_001052 N2  N2  N 0 1 N N N 1.813  26.054 26.732 2.186  -0.084 0.262  VAL 3 N    polymer 1 1 12 ? ? ? 
PRD_001052 C7  C7  C 0 1 N N S 0.787  26.537 25.800 0.980  -0.835 -0.095 VAL 3 CA   polymer 1 1 13 ? ? ? 
PRD_001052 C8  C8  C 0 1 N N N -0.022 25.331 25.280 -0.233 0.035  0.108  VAL 3 C    polymer 1 1 14 ? ? ? 
PRD_001052 O5  O5  O 0 1 N N N 0.406  24.188 25.454 -0.157 1.031  0.797  VAL 3 O    polymer 1 1 15 ? ? ? 
PRD_001052 C9  C9  C 0 1 N N N 1.406  27.323 24.597 0.872  -2.077 0.793  VAL 3 CB   polymer 1 1 16 ? ? ? 
PRD_001052 C10 C10 C 0 1 N N N 2.248  28.533 25.083 2.043  -3.017 0.501  VAL 3 CG1  polymer 1 1 17 ? ? ? 
PRD_001052 C11 C11 C 0 1 N N N 2.259  26.429 23.744 0.909  -1.657 2.263  VAL 3 CG2  polymer 1 1 18 ? ? ? 
PRD_001052 N3  N3  N 0 1 N N N -1.150 25.589 24.609 -1.402 -0.292 -0.477 ALA 4 N    polymer 1 1 19 ? ? ? 
PRD_001052 C12 C12 C 0 1 N N S -2.006 24.503 24.077 -2.552 0.610  -0.371 ALA 4 CA   polymer 1 1 20 ? ? ? 
PRD_001052 C13 C13 C 0 1 N N N -1.711 24.108 22.633 -3.826 -0.179 -0.530 ALA 4 C    polymer 1 1 21 ? ? ? 
PRD_001052 O6  O6  O 0 1 N N N -1.469 24.970 21.788 -3.779 -1.377 -0.714 ALA 4 O    polymer 1 1 22 ? ? ? 
PRD_001052 C14 C14 C 0 1 N N N -3.479 24.889 24.204 -2.469 1.672  -1.470 ALA 4 CB   polymer 1 1 23 ? ? ? 
PRD_001052 N4  N4  N 0 1 N N N -1.769 22.807 22.349 -5.018 0.447  -0.469 ASA 5 N    polymer 1 1 24 ? ? ? 
PRD_001052 C15 C15 C 0 1 N N S -1.700 22.284 20.979 -6.257 -0.320 -0.624 ASA 5 CA   polymer 1 1 25 ? ? ? 
PRD_001052 C16 C16 C 0 1 N N N -3.025 22.364 20.207 -6.574 -0.471 -2.089 ASA 5 C    polymer 1 1 26 ? ? ? 
PRD_001052 O7  O7  O 0 1 N N N -3.380 21.453 19.414 -5.841 0.012  -2.919 ASA 5 O    polymer 1 1 27 ? ? ? 
PRD_001052 C17 C17 C 0 1 N N N -1.202 20.840 20.987 -7.403 0.417  0.073  ASA 5 CB   polymer 1 1 28 ? ? ? 
PRD_001052 C18 C18 C 0 1 N N N 0.245  20.734 20.592 -7.143 0.460  1.557  ASA 5 CG   polymer 1 1 29 ? ? ? 
PRD_001052 O8  O8  O 0 1 N N N 0.866  19.714 20.955 -6.144 -0.046 2.010  ASA 5 OD1  polymer 1 1 30 ? ? ? 
PRD_001052 O9  O9  O 0 1 N Y N 0.739  21.679 19.921 -8.022 1.061  2.375  ASA 5 OD2  polymer 1 1 31 ? ? ? 
PRD_001052 H1  H1  H 0 1 N N N 6.762  28.771 28.416 7.968  -2.717 -0.337 ACE 1 H1   polymer 1 1 32 ? ? ? 
PRD_001052 H2  H2  H 0 1 N N N 5.424  29.316 29.482 7.151  -2.263 -1.852 ACE 1 H2   polymer 1 1 33 ? ? ? 
PRD_001052 H3  H3  H 0 1 N N N 6.535  28.015 30.029 8.326  -1.153 -1.108 ACE 1 H3   polymer 1 1 34 ? ? ? 
PRD_001052 H4  H4  H 0 1 N N N 3.941  27.380 30.197 6.043  0.191  -1.474 ASP 2 H    polymer 1 1 35 ? ? ? 
PRD_001052 H5  H5  H 0 1 N N N 3.708  25.288 28.134 4.784  0.280  1.162  ASP 2 HA   polymer 1 1 36 ? ? ? 
PRD_001052 H6  H6  H 0 1 N N N 2.068  25.896 30.631 4.335  1.908  -1.379 ASP 2 HB2  polymer 1 1 37 ? ? ? 
PRD_001052 H7  H7  H 0 1 N N N 1.736  24.538 29.504 3.533  2.217  0.179  ASP 2 HB3  polymer 1 1 38 ? ? ? 
PRD_001052 H8  H8  H 0 1 N N N 4.264  23.798 32.211 6.529  4.379  0.149  ASP 2 HD2  polymer 1 1 39 ? ? ? 
PRD_001052 H9  H9  H 0 1 N N N 2.334  25.237 26.485 2.129  0.654  0.890  VAL 3 H    polymer 1 1 40 ? ? ? 
PRD_001052 H10 H10 H 0 1 N N N 0.100  27.212 26.332 1.039  -1.140 -1.140 VAL 3 HA   polymer 1 1 41 ? ? ? 
PRD_001052 H11 H11 H 0 1 N N N 0.578  27.709 23.984 -0.067 -2.590 0.585  VAL 3 HB   polymer 1 1 42 ? ? ? 
PRD_001052 H12 H12 H 0 0 N N N 2.667  29.061 24.214 2.971  -2.556 0.838  VAL 3 HG11 polymer 1 1 43 ? ? ? 
PRD_001052 H13 H13 H 0 0 N N N 1.607  29.220 25.655 1.892  -3.959 1.027  VAL 3 HG12 polymer 1 1 44 ? ? ? 
PRD_001052 H14 H14 H 0 0 N N N 3.067  28.176 25.725 2.099  -3.205 -0.572 VAL 3 HG13 polymer 1 1 45 ? ? ? 
PRD_001052 H15 H15 H 0 0 N N N 2.679  27.009 22.909 0.075  -0.987 2.471  VAL 3 HG21 polymer 1 1 46 ? ? ? 
PRD_001052 H16 H16 H 0 0 N N N 3.078  26.015 24.351 0.831  -2.541 2.896  VAL 3 HG22 polymer 1 1 47 ? ? ? 
PRD_001052 H17 H17 H 0 0 N N N 1.645  25.607 23.347 1.848  -1.143 2.471  VAL 3 HG23 polymer 1 1 48 ? ? ? 
PRD_001052 H18 H18 H 0 1 N N N -1.423 26.540 24.463 -1.483 -1.125 -0.967 ALA 4 H    polymer 1 1 49 ? ? ? 
PRD_001052 H19 H19 H 0 1 N N N -1.846 23.611 24.700 -2.544 1.096  0.604  ALA 4 HA   polymer 1 1 50 ? ? ? 
PRD_001052 H20 H20 H 0 1 N N N -4.107 24.078 23.807 -3.324 2.343  -1.391 ALA 4 HB1  polymer 1 1 51 ? ? ? 
PRD_001052 H21 H21 H 0 1 N N N -3.724 25.057 25.263 -1.547 2.243  -1.355 ALA 4 HB2  polymer 1 1 52 ? ? ? 
PRD_001052 H22 H22 H 0 1 N N N -3.667 25.811 23.633 -2.476 1.186  -2.446 ALA 4 HB3  polymer 1 1 53 ? ? ? 
PRD_001052 H23 H23 H 0 1 N N N -1.864 22.158 23.104 -5.056 1.405  -0.323 ASA 5 H    polymer 1 1 54 ? ? ? 
PRD_001052 H24 H24 H 0 1 N N N -0.963 22.882 20.423 -6.132 -1.305 -0.176 ASA 5 HA   polymer 1 1 55 ? ? ? 
PRD_001052 H25 H25 H 0 1 N Y N -3.667 23.221 20.348 -7.457 -1.011 -2.398 ASA 5 H1   polymer 1 1 56 ? ? ? 
PRD_001052 H26 H26 H 0 1 N N N -1.323 20.429 22.000 -7.470 1.433  -0.314 ASA 5 HB2  polymer 1 1 57 ? ? ? 
PRD_001052 H27 H27 H 0 1 N N N -1.806 20.253 20.279 -8.340 -0.107 -0.117 ASA 5 HB3  polymer 1 1 58 ? ? ? 
PRD_001052 H28 H28 H 0 1 N Y N 1.652  21.493 19.737 -7.812 1.063  3.319  ASA 5 HD2  polymer 1 1 59 ? ? ? 
# 
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_001052 C1  O1  DOUB N N 1  
PRD_001052 C1  C2  SING N N 2  
PRD_001052 C2  H1  SING N N 3  
PRD_001052 C2  H2  SING N N 4  
PRD_001052 C2  H3  SING N N 5  
PRD_001052 N1  C3  SING N N 6  
PRD_001052 N1  H4  SING N N 7  
PRD_001052 C3  C4  SING N N 8  
PRD_001052 C3  C5  SING N N 9  
PRD_001052 C3  H5  SING N N 10 
PRD_001052 C4  O2  DOUB N N 11 
PRD_001052 C5  C6  SING N N 12 
PRD_001052 C5  H6  SING N N 13 
PRD_001052 C5  H7  SING N N 14 
PRD_001052 C6  O3  DOUB N N 15 
PRD_001052 C6  O4  SING N N 16 
PRD_001052 O4  H8  SING N N 17 
PRD_001052 N2  C7  SING N N 18 
PRD_001052 N2  H9  SING N N 19 
PRD_001052 C7  C8  SING N N 20 
PRD_001052 C7  C9  SING N N 21 
PRD_001052 C7  H10 SING N N 22 
PRD_001052 C8  O5  DOUB N N 23 
PRD_001052 C9  C10 SING N N 24 
PRD_001052 C9  C11 SING N N 25 
PRD_001052 C9  H11 SING N N 26 
PRD_001052 C10 H12 SING N N 27 
PRD_001052 C10 H13 SING N N 28 
PRD_001052 C10 H14 SING N N 29 
PRD_001052 C11 H15 SING N N 30 
PRD_001052 C11 H16 SING N N 31 
PRD_001052 C11 H17 SING N N 32 
PRD_001052 N3  C12 SING N N 33 
PRD_001052 N3  H18 SING N N 34 
PRD_001052 C12 C13 SING N N 35 
PRD_001052 C12 C14 SING N N 36 
PRD_001052 C12 H19 SING N N 37 
PRD_001052 C13 O6  DOUB N N 38 
PRD_001052 C14 H20 SING N N 39 
PRD_001052 C14 H21 SING N N 40 
PRD_001052 C14 H22 SING N N 41 
PRD_001052 N4  C15 SING N N 42 
PRD_001052 N4  H23 SING N N 43 
PRD_001052 C15 C16 SING N N 44 
PRD_001052 C15 C17 SING N N 45 
PRD_001052 C15 H24 SING N N 46 
PRD_001052 C16 O7  DOUB N N 47 
PRD_001052 C16 H25 SING N N 48 
PRD_001052 C17 C18 SING N N 49 
PRD_001052 C17 H26 SING N N 50 
PRD_001052 C17 H27 SING N N 51 
PRD_001052 C18 O8  DOUB N N 52 
PRD_001052 C18 O9  SING N N 53 
PRD_001052 O9  H28 SING N N 54 
PRD_001052 C1  N1  SING N N 55 
PRD_001052 C4  N2  SING N N 56 
PRD_001052 C8  N3  SING N N 57 
PRD_001052 C13 N4  SING N N 58 
# 
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_001052 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC(=O)O)C)C(C)C)CC(=O)O)C"                                                                                                                                                     
PRD_001052 InChI            InChI                1.03  "InChI=1S/C18H28N4O9/c1-8(2)15(22-17(30)12(6-14(27)28)20-10(4)24)18(31)19-9(3)16(29)21-11(7-23)5-13(25)26/h7-9,11-12,15H,5-6H2,1-4H3,(H,19,31)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t9-,11-,12-,15+/m0/s1" 
PRD_001052 InChIKey         InChI                1.03  NRKBWFNLOVIVDJ-AVNXNWIJSA-N                                                                                                                                                                                        
PRD_001052 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O"                                                                                                                                   
PRD_001052 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O"                                                                                                                                         
PRD_001052 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](CC(=O)O)NC(=O)C"                                                                                                                                   
PRD_001052 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=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_001052 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alpha-aspartyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide"                                                                                                                        
PRD_001052 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-acetamido-4-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid" 
# 
