data_PRDCC_001048
# 
_chem_comp.id                                    PRD_001048 
_chem_comp.name                                  "N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide" 
_chem_comp.formula                               "C23 H37 N5 O10" 
_chem_comp.formula_weight                        543.567 
_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_001048 C1  C1  C 0 1 N N N 23.807 5.184  -3.937 8.763   0.018  0.062  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_001048 O1  O1  O 0 1 N N N 23.626 6.384  -3.693 8.923   0.370  1.212  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_001048 C2  C2  C 0 1 N N N 25.162 4.564  -3.837 9.941   -0.450 -0.753 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_001048 N1  N1  N 0 1 N N N 22.799 4.376  -4.273 7.531   0.041  -0.484 VAL 2 N    polymer 1 1 4  ? ? ? 
PRD_001048 C3  C3  C 0 1 N N S 21.422 4.847  -4.326 6.386   0.491  0.310  VAL 2 CA   polymer 1 1 5  ? ? ? 
PRD_001048 C4  C4  C 0 1 N N N 20.530 4.196  -3.250 5.123   -0.122 -0.238 VAL 2 C    polymer 1 1 6  ? ? ? 
PRD_001048 O2  O2  O 0 1 N N N 20.801 3.093  -2.776 5.133   -0.664 -1.322 VAL 2 O    polymer 1 1 7  ? ? ? 
PRD_001048 C5  C5  C 0 1 N N N 20.800 4.630  -5.729 6.285   2.016  0.241  VAL 2 CB   polymer 1 1 8  ? ? ? 
PRD_001048 C6  C6  C 0 1 N N N 21.446 5.589  -6.753 7.489   2.640  0.950  VAL 2 CG1  polymer 1 1 9  ? ? ? 
PRD_001048 C7  C7  C 0 1 N N N 20.981 3.167  -6.179 6.268   2.460  -1.223 VAL 2 CG2  polymer 1 1 10 ? ? ? 
PRD_001048 N2  N2  N 0 1 N N N 19.449 4.874  -2.893 3.982   -0.067 0.477  ASP 3 N    polymer 1 1 11 ? ? ? 
PRD_001048 C8  C8  C 0 1 N N S 18.596 4.356  -1.829 2.771   -0.722 -0.024 ASP 3 CA   polymer 1 1 12 ? ? ? 
PRD_001048 C9  C9  C 0 1 N N N 17.532 3.505  -2.452 1.585   0.183  0.189  ASP 3 C    polymer 1 1 13 ? ? ? 
PRD_001048 O3  O3  O 0 1 N N N 16.937 3.918  -3.453 1.736   1.269  0.707  ASP 3 O    polymer 1 1 14 ? ? ? 
PRD_001048 C10 C10 C 0 1 N N N 18.027 5.485  -0.995 2.552   -2.035 0.731  ASP 3 CB   polymer 1 1 15 ? ? ? 
PRD_001048 C11 C11 C 0 1 N N N 19.106 6.191  -0.199 3.675   -2.989 0.415  ASP 3 CG   polymer 1 1 16 ? ? ? 
PRD_001048 O4  O4  O 0 1 N N N 19.908 5.515  0.474  4.548   -2.661 -0.353 ASP 3 OD1  polymer 1 1 17 ? ? ? 
PRD_001048 O5  O5  O 0 1 N N N 19.194 7.430  -0.273 3.705   -4.203 0.987  ASP 3 OD2  polymer 1 1 18 ? ? ? 
PRD_001048 N3  N3  N 0 1 N N N 17.365 2.287  -1.926 0.356   -0.214 -0.198 VAL 4 N    polymer 1 1 19 ? ? ? 
PRD_001048 C12 C12 C 0 1 N N S 16.292 1.389  -2.408 -0.797  0.666  0.009  VAL 4 CA   polymer 1 1 20 ? ? ? 
PRD_001048 C13 C13 C 0 1 N N N 15.440 0.879  -1.227 -2.053  -0.163 0.089  VAL 4 C    polymer 1 1 21 ? ? ? 
PRD_001048 O6  O6  O 0 1 N N N 15.875 0.967  -0.074 -2.017  -1.345 -0.177 VAL 4 O    polymer 1 1 22 ? ? ? 
PRD_001048 C14 C14 C 0 1 N N N 16.855 0.141  -3.159 -0.906  1.646  -1.161 VAL 4 CB   polymer 1 1 23 ? ? ? 
PRD_001048 C15 C15 C 0 1 N N N 17.562 0.549  -4.469 0.310   2.575  -1.163 VAL 4 CG1  polymer 1 1 24 ? ? ? 
PRD_001048 C16 C16 C 0 1 N N N 17.799 -0.617 -2.289 -0.955  0.867  -2.476 VAL 4 CG2  polymer 1 1 25 ? ? ? 
PRD_001048 N4  N4  N 0 1 N N N 14.273 0.304  -1.513 -3.216  0.411  0.457  ALA 5 N    polymer 1 1 26 ? ? ? 
PRD_001048 C17 C17 C 0 1 N N S 13.369 -0.217 -0.458 -4.413  -0.414 0.642  ALA 5 CA   polymer 1 1 27 ? ? ? 
PRD_001048 C18 C18 C 0 1 N N N 13.703 -1.641 -0.053 -5.642  0.433  0.440  ALA 5 C    polymer 1 1 28 ? ? ? 
PRD_001048 O7  O7  O 0 1 N N N 13.954 -2.487 -0.908 -5.530  1.610  0.168  ALA 5 O    polymer 1 1 29 ? ? ? 
PRD_001048 C19 C19 C 0 1 N N N 11.934 -0.142 -0.908 -4.419  -0.993 2.058  ALA 5 CB   polymer 1 1 30 ? ? ? 
PRD_001048 N5  N5  N 0 1 N N N 13.740 -1.895 1.250  -6.867  -0.116 0.561  ASA 6 N    polymer 1 1 31 ? ? ? 
PRD_001048 C20 C20 C 0 1 N N S 13.812 -3.246 1.780  -8.062  0.707  0.364  ASA 6 CA   polymer 1 1 32 ? ? ? 
PRD_001048 C21 C21 C 0 1 N N N 12.438 -3.927 1.796  -8.408  1.407  1.654  ASA 6 C    polymer 1 1 33 ? ? ? 
PRD_001048 O8  O8  O 0 1 N N N 12.156 -4.798 2.649  -7.725  1.236  2.635  ASA 6 O    polymer 1 1 34 ? ? ? 
PRD_001048 C22 C22 C 0 1 N N N 14.346 -3.220 3.208  -9.231  -0.183 -0.061 ASA 6 CB   polymer 1 1 35 ? ? ? 
PRD_001048 C23 C23 C 0 1 N N N 15.760 -3.652 3.301  -8.937  -0.788 -1.410 ASA 6 CG   polymer 1 1 36 ? ? ? 
PRD_001048 O9  O9  O 0 1 N N N 16.384 -3.343 4.342  -7.899  -0.532 -1.973 ASA 6 OD1  polymer 1 1 37 ? ? ? 
PRD_001048 O10 O10 O 0 1 N Y N 16.229 -4.318 2.355  -9.828  -1.610 -1.986 ASA 6 OD2  polymer 1 1 38 ? ? ? 
PRD_001048 H1  H1  H 0 1 N N N 25.893 5.327  -3.530 10.061  -1.527 -0.632 ACE 1 H1   polymer 1 1 39 ? ? ? 
PRD_001048 H2  H2  H 0 1 N N N 25.141 3.756  -3.091 9.769   -0.220 -1.805 ACE 1 H2   polymer 1 1 40 ? ? ? 
PRD_001048 H3  H3  H 0 1 N N N 25.450 4.153  -4.816 10.844  0.057  -0.413 ACE 1 H3   polymer 1 1 41 ? ? ? 
PRD_001048 H4  H4  H 0 1 N N N 22.995 3.421  -4.494 7.404   -0.241 -1.404 VAL 2 H    polymer 1 1 42 ? ? ? 
PRD_001048 H5  H5  H 0 1 N N N 21.422 5.931  -4.136 6.519   0.182  1.347  VAL 2 HA   polymer 1 1 43 ? ? ? 
PRD_001048 H6  H6  H 0 1 N N N 19.724 4.850  -5.672 5.366   2.342  0.730  VAL 2 HB   polymer 1 1 44 ? ? ? 
PRD_001048 H7  H7  H 0 0 N N N 20.997 5.425  -7.744 8.406   2.333  0.446  VAL 2 HG11 polymer 1 1 45 ? ? ? 
PRD_001048 H8  H8  H 0 0 N N N 21.274 6.629  -6.440 7.405   3.726  0.921  VAL 2 HG12 polymer 1 1 46 ? ? ? 
PRD_001048 H9  H9  H 0 0 N N N 22.528 5.396  -6.805 7.514   2.304  1.987  VAL 2 HG13 polymer 1 1 47 ? ? ? 
PRD_001048 H10 H10 H 0 0 N N N 20.534 3.031  -7.175 5.410   2.016  -1.727 VAL 2 HG21 polymer 1 1 48 ? ? ? 
PRD_001048 H11 H11 H 0 0 N N N 22.054 2.927  -6.222 6.196   3.547  -1.272 VAL 2 HG22 polymer 1 1 49 ? ? ? 
PRD_001048 H12 H12 H 0 0 N N N 20.484 2.498  -5.460 7.186   2.135  -1.712 VAL 2 HG23 polymer 1 1 50 ? ? ? 
PRD_001048 H13 H13 H 0 1 N N N 19.220 5.734  -3.349 3.962   0.407  1.323  ASP 3 H    polymer 1 1 51 ? ? ? 
PRD_001048 H14 H14 H 0 1 N N N 19.203 3.719  -1.169 2.884   -0.929 -1.088 ASP 3 HA   polymer 1 1 52 ? ? ? 
PRD_001048 H15 H15 H 0 1 N N N 17.543 6.213  -1.663 2.533   -1.839 1.803  ASP 3 HB2  polymer 1 1 53 ? ? ? 
PRD_001048 H16 H16 H 0 1 N N N 17.282 5.073  -0.299 1.604   -2.476 0.426  ASP 3 HB3  polymer 1 1 54 ? ? ? 
PRD_001048 H17 H17 H 0 1 N N N 19.934 7.727  0.244  4.445   -4.780 0.753  ASP 3 HD2  polymer 1 1 55 ? ? ? 
PRD_001048 H18 H18 H 0 1 N N N 17.974 1.978  -1.196 0.235   -1.083 -0.612 VAL 4 H    polymer 1 1 56 ? ? ? 
PRD_001048 H19 H19 H 0 1 N N N 15.637 1.941  -3.098 -0.668  1.221  0.938  VAL 4 HA   polymer 1 1 57 ? ? ? 
PRD_001048 H20 H20 H 0 1 N N N 16.007 -0.511 -3.416 -1.815  2.238  -1.054 VAL 4 HB   polymer 1 1 58 ? ? ? 
PRD_001048 H21 H21 H 0 0 N N N 17.947 -0.349 -4.974 1.208   1.997  -1.381 VAL 4 HG11 polymer 1 1 59 ? ? ? 
PRD_001048 H22 H22 H 0 0 N N N 16.846 1.061  -5.128 0.179   3.343  -1.925 VAL 4 HG12 polymer 1 1 60 ? ? ? 
PRD_001048 H23 H23 H 0 0 N N N 18.398 1.226  -4.239 0.409   3.046  -0.185 VAL 4 HG13 polymer 1 1 61 ? ? ? 
PRD_001048 H24 H24 H 0 0 N N N 18.183 -1.490 -2.837 -1.821  0.205  -2.474 VAL 4 HG21 polymer 1 1 62 ? ? ? 
PRD_001048 H25 H25 H 0 0 N N N 18.638 0.035  -2.004 -1.033  1.565  -3.309 VAL 4 HG22 polymer 1 1 63 ? ? ? 
PRD_001048 H26 H26 H 0 0 N N N 17.273 -0.954 -1.384 -0.046  0.275  -2.582 VAL 4 HG23 polymer 1 1 64 ? ? ? 
PRD_001048 H27 H27 H 0 1 N N N 13.997 0.221  -2.471 -3.260  1.369  0.600  ALA 5 H    polymer 1 1 65 ? ? ? 
PRD_001048 H28 H28 H 0 1 N N N 13.478 0.420  0.432  -4.409  -1.227 -0.083 ALA 5 HA   polymer 1 1 66 ? ? ? 
PRD_001048 H29 H29 H 0 1 N N N 11.279 -0.532 -0.114 -4.423  -0.179 2.783  ALA 5 HB1  polymer 1 1 67 ? ? ? 
PRD_001048 H30 H30 H 0 1 N N N 11.670 0.905  -1.119 -5.310  -1.606 2.195  ALA 5 HB2  polymer 1 1 68 ? ? ? 
PRD_001048 H31 H31 H 0 1 N N N 11.804 -0.744 -1.819 -3.530  -1.606 2.204  ALA 5 HB3  polymer 1 1 69 ? ? ? 
PRD_001048 H32 H32 H 0 1 N N N 13.717 -1.127 1.891  -6.957  -1.057 0.778  ASA 6 H    polymer 1 1 70 ? ? ? 
PRD_001048 H33 H33 H 0 1 N N N 14.493 -3.849 1.161  -7.869  1.449  -0.411 ASA 6 HA   polymer 1 1 71 ? ? ? 
PRD_001048 H34 H34 H 0 1 N Y N 11.700 -3.650 1.058  -9.265  2.062  1.700  ASA 6 H1   polymer 1 1 72 ? ? ? 
PRD_001048 H35 H35 H 0 1 N N N 14.266 -2.193 3.594  -9.367  -0.979 0.672  ASA 6 HB2  polymer 1 1 73 ? ? ? 
PRD_001048 H36 H36 H 0 1 N N N 13.732 -3.892 3.825  -10.141 0.414  -0.121 ASA 6 HB3  polymer 1 1 74 ? ? ? 
PRD_001048 H37 H37 H 0 1 N Y N 17.129 -4.552 2.548  -9.596  -1.973 -2.851 ASA 6 HD2  polymer 1 1 75 ? ? ? 
# 
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_001048 C1  O1  DOUB N N 1  
PRD_001048 C1  C2  SING N N 2  
PRD_001048 C2  H1  SING N N 3  
PRD_001048 C2  H2  SING N N 4  
PRD_001048 C2  H3  SING N N 5  
PRD_001048 N1  C3  SING N N 6  
PRD_001048 N1  H4  SING N N 7  
PRD_001048 C3  C4  SING N N 8  
PRD_001048 C3  C5  SING N N 9  
PRD_001048 C3  H5  SING N N 10 
PRD_001048 C4  O2  DOUB N N 11 
PRD_001048 C5  C6  SING N N 12 
PRD_001048 C5  C7  SING N N 13 
PRD_001048 C5  H6  SING N N 14 
PRD_001048 C6  H7  SING N N 15 
PRD_001048 C6  H8  SING N N 16 
PRD_001048 C6  H9  SING N N 17 
PRD_001048 C7  H10 SING N N 18 
PRD_001048 C7  H11 SING N N 19 
PRD_001048 C7  H12 SING N N 20 
PRD_001048 N2  C8  SING N N 21 
PRD_001048 N2  H13 SING N N 22 
PRD_001048 C8  C9  SING N N 23 
PRD_001048 C8  C10 SING N N 24 
PRD_001048 C8  H14 SING N N 25 
PRD_001048 C9  O3  DOUB N N 26 
PRD_001048 C10 C11 SING N N 27 
PRD_001048 C10 H15 SING N N 28 
PRD_001048 C10 H16 SING N N 29 
PRD_001048 C11 O4  DOUB N N 30 
PRD_001048 C11 O5  SING N N 31 
PRD_001048 O5  H17 SING N N 32 
PRD_001048 N3  C12 SING N N 33 
PRD_001048 N3  H18 SING N N 34 
PRD_001048 C12 C13 SING N N 35 
PRD_001048 C12 C14 SING N N 36 
PRD_001048 C12 H19 SING N N 37 
PRD_001048 C13 O6  DOUB N N 38 
PRD_001048 C14 C15 SING N N 39 
PRD_001048 C14 C16 SING N N 40 
PRD_001048 C14 H20 SING N N 41 
PRD_001048 C15 H21 SING N N 42 
PRD_001048 C15 H22 SING N N 43 
PRD_001048 C15 H23 SING N N 44 
PRD_001048 C16 H24 SING N N 45 
PRD_001048 C16 H25 SING N N 46 
PRD_001048 C16 H26 SING N N 47 
PRD_001048 N4  C17 SING N N 48 
PRD_001048 N4  H27 SING N N 49 
PRD_001048 C17 C18 SING N N 50 
PRD_001048 C17 C19 SING N N 51 
PRD_001048 C17 H28 SING N N 52 
PRD_001048 C18 O7  DOUB N N 53 
PRD_001048 C19 H29 SING N N 54 
PRD_001048 C19 H30 SING N N 55 
PRD_001048 C19 H31 SING N N 56 
PRD_001048 N5  C20 SING N N 57 
PRD_001048 N5  H32 SING N N 58 
PRD_001048 C20 C21 SING N N 59 
PRD_001048 C20 C22 SING N N 60 
PRD_001048 C20 H33 SING N N 61 
PRD_001048 C21 O8  DOUB N N 62 
PRD_001048 C21 H34 SING N N 63 
PRD_001048 C22 C23 SING N N 64 
PRD_001048 C22 H35 SING N N 65 
PRD_001048 C22 H36 SING N N 66 
PRD_001048 C23 O9  DOUB N N 67 
PRD_001048 C23 O10 SING N N 68 
PRD_001048 O10 H37 SING N N 69 
PRD_001048 C1  N1  SING N N 70 
PRD_001048 C4  N2  SING N N 71 
PRD_001048 C9  N3  SING N N 72 
PRD_001048 C13 N4  SING N N 73 
PRD_001048 C18 N5  SING N N 74 
# 
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_001048 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(NC(=O)C)C(C)C"                                                                                                                                                                               
PRD_001048 InChI            InChI                1.03  "InChI=1S/C23H37N5O10/c1-10(2)18(25-13(6)30)23(38)27-15(8-17(33)34)21(36)28-19(11(3)4)22(37)24-12(5)20(35)26-14(9-29)7-16(31)32/h9-12,14-15,18-19H,7-8H2,1-6H3,(H,24,37)(H,25,30)(H,26,35)(H,27,38)(H,28,36)(H,31,32)(H,33,34)/t12-,14+,15?,18-,19-/m0/s1" 
PRD_001048 InChIKey         InChI                1.03  OOGHGBCRVSBUHH-SMCZCCJTSA-N                                                                                                                                                                                                                                
PRD_001048 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O"                                                                                                                                                       
PRD_001048 SMILES           CACTVS               3.370 "CC(C)[CH](NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O"                                                                                                                                                                
PRD_001048 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@H](C(C)C)NC(=O)C"                                                                                                                                                         
PRD_001048 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)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_001048 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide"                                                                                                                                                  
PRD_001048 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-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" 
# 
