data_PRDCC_000755
# 
_chem_comp.id                                    PRD_000755 
_chem_comp.name                                  "BOC ALA ALA PRO PVA" 
_chem_comp.formula                               "C20 H37 N4 O8 P" 
_chem_comp.formula_weight                        492.504 
_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_000755 O1  O1  O 0 1 N N N 11.177 43.138 18.643 6.738  -1.535 -0.405 BOC 1 O1   polymer 1 1 1  ? ? ? 
PRD_000755 C1  C1  C 0 1 N N N 11.901 42.189 18.280 6.786  -0.382 -0.025 BOC 1 C    polymer 1 1 2  ? ? ? 
PRD_000755 O2  O2  O 0 1 N N N 11.498 41.357 17.211 7.971  0.252  0.052  BOC 1 O2   polymer 1 1 3  ? ? ? 
PRD_000755 C2  C2  C 0 1 N N N 10.281 41.565 16.521 9.149  -0.503 -0.335 BOC 1 CT   polymer 1 1 4  ? ? ? 
PRD_000755 C3  C3  C 0 1 N N N 9.109  41.463 17.501 9.014  -0.947 -1.793 BOC 1 C1   polymer 1 1 5  ? ? ? 
PRD_000755 C4  C4  C 0 1 N N N 10.381 42.920 15.813 10.392 0.376  -0.183 BOC 1 C2   polymer 1 1 6  ? ? ? 
PRD_000755 C5  C5  C 0 1 N N N 10.119 40.468 15.458 9.283  -1.735 0.562  BOC 1 C3   polymer 1 1 7  ? ? ? 
PRD_000755 N1  N1  N 0 1 N N N 13.066 41.898 18.817 5.653  0.263  0.315  ALA 2 N    polymer 1 1 8  ? ? ? 
PRD_000755 C6  C6  C 0 1 N N S 13.912 40.753 18.491 4.363  -0.425 0.225  ALA 2 CA   polymer 1 1 9  ? ? ? 
PRD_000755 C7  C7  C 0 1 N N N 13.099 39.458 18.668 3.263  0.590  0.048  ALA 2 C    polymer 1 1 10 ? ? ? 
PRD_000755 O3  O3  O 0 1 N N N 12.295 39.366 19.613 3.531  1.772  0.001  ALA 2 O    polymer 1 1 11 ? ? ? 
PRD_000755 C8  C8  C 0 1 N N N 15.148 40.756 19.386 4.120  -1.221 1.509  ALA 2 CB   polymer 1 1 12 ? ? ? 
PRD_000755 N2  N2  N 0 1 N N N 13.346 38.544 17.759 1.982  0.185  -0.058 ALA 3 N    polymer 1 1 13 ? ? ? 
PRD_000755 C9  C9  C 0 1 N N S 12.658 37.233 17.860 0.913  1.172  -0.230 ALA 3 CA   polymer 1 1 14 ? ? ? 
PRD_000755 C10 C10 C 0 1 N N N 13.707 36.163 17.519 -0.385 0.599  0.277  ALA 3 C    polymer 1 1 15 ? ? ? 
PRD_000755 O4  O4  O 0 1 N N N 14.582 36.456 16.685 -0.551 -0.602 0.299  ALA 3 O    polymer 1 1 16 ? ? ? 
PRD_000755 C11 C11 C 0 1 N N N 11.462 37.144 16.930 0.773  1.518  -1.714 ALA 3 CB   polymer 1 1 17 ? ? ? 
PRD_000755 N3  N3  N 0 1 N N N 13.567 35.007 18.140 -1.363 1.422  0.706  PRO 4 N    polymer 1 1 18 ? ? ? 
PRD_000755 C12 C12 C 0 1 N N S 14.452 33.871 17.813 -2.636 1.000  1.306  PRO 4 CA   polymer 1 1 19 ? ? ? 
PRD_000755 C13 C13 C 0 1 N N N 14.049 33.388 16.418 -3.398 0.134  0.336  PRO 4 C    polymer 1 1 20 ? ? ? 
PRD_000755 O5  O5  O 0 1 N N N 12.843 33.543 16.082 -2.929 -0.112 -0.755 PRO 4 O    polymer 1 1 21 ? ? ? 
PRD_000755 C14 C14 C 0 1 N N N 14.134 32.875 18.929 -3.444 2.279  1.614  PRO 4 CB   polymer 1 1 22 ? ? ? 
PRD_000755 C15 C15 C 0 1 N N N 12.845 33.265 19.573 -2.820 3.324  0.653  PRO 4 CG   polymer 1 1 23 ? ? ? 
PRD_000755 C16 C16 C 0 1 N N N 12.509 34.665 19.092 -1.329 2.895  0.656  PRO 4 CD   polymer 1 1 24 ? ? ? 
PRD_000755 C17 C17 C 0 1 N N R 14.615 32.348 14.241 -5.341 -1.209 -0.262 PVA 5 CA   polymer 1 1 25 ? ? ? 
PRD_000755 C18 C18 C 0 1 N N N 15.325 33.256 13.202 -5.898 -2.430 0.472  PVA 5 C2   polymer 1 1 26 ? ? ? 
PRD_000755 C19 C19 C 0 1 N N N 16.851 33.230 13.380 -4.740 -3.315 0.940  PVA 5 C3   polymer 1 1 27 ? ? ? 
PRD_000755 C20 C20 C 0 1 N N N 14.885 34.723 13.257 -6.709 -1.970 1.685  PVA 5 CM   polymer 1 1 28 ? ? ? 
PRD_000755 N4  N4  N 0 1 N N N 14.936 32.855 15.595 -4.601 -0.367 0.681  PVA 5 N    polymer 1 1 29 ? ? ? 
PRD_000755 P1  P1  P 0 1 N N N 14.914 30.790 14.066 -6.718 -0.252 -0.979 PVA 5 P    polymer 1 1 30 ? ? ? 
PRD_000755 O6  O6  O 0 1 N N N 14.046 29.811 14.875 -7.626 0.192  0.102  PVA 5 O1P  polymer 1 1 31 ? ? ? 
PRD_000755 O7  O7  O 0 1 N Y N ?      ?      ?      -6.133 1.034  -1.750 PVA 5 OXT  polymer 1 1 32 ? ? ? 
PRD_000755 O8  O8  O 0 1 N N N 15.070 30.376 12.660 -7.531 -1.176 -2.017 PVA 5 O3P  polymer 1 1 33 ? ? ? 
PRD_000755 H1  H1  H 0 1 N N N 8.164  41.625 16.962 8.919  -0.069 -2.432 BOC 1 H11  polymer 1 1 34 ? ? ? 
PRD_000755 H2  H2  H 0 1 N N N 9.102  40.464 17.961 9.899  -1.514 -2.084 BOC 1 H12  polymer 1 1 35 ? ? ? 
PRD_000755 H3  H3  H 0 1 N N N 9.219  42.227 18.285 8.129  -1.574 -1.902 BOC 1 H13  polymer 1 1 36 ? ? ? 
PRD_000755 H4  H4  H 0 1 N N N 9.449  43.117 15.263 10.488 0.692  0.856  BOC 1 H21  polymer 1 1 37 ? ? ? 
PRD_000755 H5  H5  H 0 1 N N N 10.541 43.712 16.559 11.276 -0.191 -0.473 BOC 1 H22  polymer 1 1 38 ? ? ? 
PRD_000755 H6  H6  H 0 1 N N N 11.225 42.904 15.108 10.297 1.254  -0.822 BOC 1 H23  polymer 1 1 39 ? ? ? 
PRD_000755 H7  H7  H 0 1 N N N 9.175  40.620 14.915 8.398  -2.362 0.454  BOC 1 H31  polymer 1 1 40 ? ? ? 
PRD_000755 H8  H8  H 0 1 N N N 10.961 40.515 14.751 10.168 -2.302 0.272  BOC 1 H32  polymer 1 1 41 ? ? ? 
PRD_000755 H9  H9  H 0 1 N N N 10.106 39.483 15.947 9.380  -1.419 1.601  BOC 1 H33  polymer 1 1 42 ? ? ? 
PRD_000755 H10 H10 H 0 1 N N N 13.407 42.524 19.519 5.692  1.184  0.618  ALA 2 H    polymer 1 1 43 ? ? ? 
PRD_000755 H11 H11 H 0 1 N N N 14.236 40.821 17.442 4.371  -1.104 -0.627 ALA 2 HA   polymer 1 1 44 ? ? ? 
PRD_000755 H12 H12 H 0 1 N N N 15.783 39.893 19.138 3.160  -1.733 1.442  ALA 2 HB1  polymer 1 1 45 ? ? ? 
PRD_000755 H13 H13 H 0 1 N N N 15.714 41.685 19.226 4.915  -1.956 1.637  ALA 2 HB2  polymer 1 1 46 ? ? ? 
PRD_000755 H14 H14 H 0 1 N N N 14.838 40.692 20.439 4.111  -0.543 2.362  ALA 2 HB3  polymer 1 1 47 ? ? ? 
PRD_000755 H15 H15 H 0 1 N N N 13.986 38.728 17.013 1.768  -0.761 -0.021 ALA 3 H    polymer 1 1 48 ? ? ? 
PRD_000755 H16 H16 H 0 1 N N N 12.318 37.077 18.895 1.157  2.073  0.332  ALA 3 HA   polymer 1 1 49 ? ? ? 
PRD_000755 H17 H17 H 0 1 N N N 10.985 36.159 17.039 0.040  2.316  -1.833 ALA 3 HB1  polymer 1 1 50 ? ? ? 
PRD_000755 H18 H18 H 0 1 N N N 10.739 37.932 17.187 1.736  1.849  -2.102 ALA 3 HB2  polymer 1 1 51 ? ? ? 
PRD_000755 H19 H19 H 0 1 N N N 11.795 37.277 15.890 0.443  0.636  -2.263 ALA 3 HB3  polymer 1 1 52 ? ? ? 
PRD_000755 H20 H20 H 0 1 N N N 15.513 34.162 17.837 -2.447 0.447  2.226  PRO 4 HA   polymer 1 1 53 ? ? ? 
PRD_000755 H21 H21 H 0 1 N N N 14.044 31.863 18.506 -4.500 2.131  1.390  PRO 4 HB2  polymer 1 1 54 ? ? ? 
PRD_000755 H22 H22 H 0 1 N N N 14.940 32.890 19.678 -3.307 2.580  2.653  PRO 4 HB3  polymer 1 1 55 ? ? ? 
PRD_000755 H23 H23 H 0 1 N N N 12.050 32.564 19.279 -3.251 3.243  -0.345 PRO 4 HG2  polymer 1 1 56 ? ? ? 
PRD_000755 H24 H24 H 0 1 N N N 12.953 33.258 20.668 -2.935 4.334  1.046  PRO 4 HG3  polymer 1 1 57 ? ? ? 
PRD_000755 H25 H25 H 0 1 N N N 12.505 35.372 19.935 -0.819 3.293  1.533  PRO 4 HD2  polymer 1 1 58 ? ? ? 
PRD_000755 H26 H26 H 0 1 N N N 11.526 34.678 18.598 -0.836 3.233  -0.256 PRO 4 HD3  polymer 1 1 59 ? ? ? 
PRD_000755 H27 H27 H 0 1 N N N 13.533 32.474 14.086 -4.673 -1.536 -1.059 PVA 5 HA   polymer 1 1 60 ? ? ? 
PRD_000755 H28 H28 H 0 1 N N N 15.092 32.867 12.200 -6.540 -2.998 -0.201 PVA 5 H21  polymer 1 1 61 ? ? ? 
PRD_000755 H29 H29 H 0 1 N N N 17.319 33.883 12.629 -4.148 -2.777 1.681  PVA 5 H31  polymer 1 1 62 ? ? ? 
PRD_000755 H30 H30 H 0 1 N N N 17.109 33.587 14.388 -5.137 -4.228 1.384  PVA 5 H32  polymer 1 1 63 ? ? ? 
PRD_000755 H31 H31 H 0 1 N N N 17.218 32.201 13.251 -4.110 -3.570 0.087  PVA 5 H33  polymer 1 1 64 ? ? ? 
PRD_000755 H32 H32 H 0 1 N N N 15.430 35.299 12.494 -6.096 -1.318 2.306  PVA 5 HM1  polymer 1 1 65 ? ? ? 
PRD_000755 H33 H33 H 0 1 N N N 13.804 34.789 13.063 -7.591 -1.426 1.347  PVA 5 HM2  polymer 1 1 66 ? ? ? 
PRD_000755 H34 H34 H 0 1 N N N 15.104 35.134 14.253 -7.019 -2.839 2.266  PVA 5 HM3  polymer 1 1 67 ? ? ? 
PRD_000755 H35 H35 H 0 1 N N N 15.884 32.790 15.907 -4.976 -0.170 1.554  PVA 5 H2   polymer 1 1 68 ? ? ? 
PRD_000755 H36 H36 H 0 0 N N N ?      ?      ?      -5.631 1.637  -1.185 PVA 5 HXT  polymer 1 1 69 ? ? ? 
PRD_000755 H37 H37 H 0 0 N N N 14.596 29.566 12.513 -7.976 -1.930 -1.607 PVA 5 HOP3 polymer 1 1 70 ? ? ? 
# 
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_000755 O1  C1  DOUB N N 1  
PRD_000755 C1  O2  SING N N 2  
PRD_000755 O2  C2  SING N N 3  
PRD_000755 C2  C3  SING N N 4  
PRD_000755 C2  C4  SING N N 5  
PRD_000755 C2  C5  SING N N 6  
PRD_000755 C3  H1  SING N N 7  
PRD_000755 C3  H2  SING N N 8  
PRD_000755 C3  H3  SING N N 9  
PRD_000755 C4  H4  SING N N 10 
PRD_000755 C4  H5  SING N N 11 
PRD_000755 C4  H6  SING N N 12 
PRD_000755 C5  H7  SING N N 13 
PRD_000755 C5  H8  SING N N 14 
PRD_000755 C5  H9  SING N N 15 
PRD_000755 N1  C6  SING N N 16 
PRD_000755 N1  H10 SING N N 17 
PRD_000755 C6  C7  SING N N 18 
PRD_000755 C6  C8  SING N N 19 
PRD_000755 C6  H11 SING N N 20 
PRD_000755 C7  O3  DOUB N N 21 
PRD_000755 C8  H12 SING N N 22 
PRD_000755 C8  H13 SING N N 23 
PRD_000755 C8  H14 SING N N 24 
PRD_000755 N2  C9  SING N N 25 
PRD_000755 N2  H15 SING N N 26 
PRD_000755 C9  C10 SING N N 27 
PRD_000755 C9  C11 SING N N 28 
PRD_000755 C9  H16 SING N N 29 
PRD_000755 C10 O4  DOUB N N 30 
PRD_000755 C11 H17 SING N N 31 
PRD_000755 C11 H18 SING N N 32 
PRD_000755 C11 H19 SING N N 33 
PRD_000755 N3  C12 SING N N 34 
PRD_000755 N3  C16 SING N N 35 
PRD_000755 C12 C13 SING N N 36 
PRD_000755 C12 C14 SING N N 37 
PRD_000755 C12 H20 SING N N 38 
PRD_000755 C13 O5  DOUB N N 39 
PRD_000755 C14 C15 SING N N 40 
PRD_000755 C14 H21 SING N N 41 
PRD_000755 C14 H22 SING N N 42 
PRD_000755 C15 C16 SING N N 43 
PRD_000755 C15 H23 SING N N 44 
PRD_000755 C15 H24 SING N N 45 
PRD_000755 C16 H25 SING N N 46 
PRD_000755 C16 H26 SING N N 47 
PRD_000755 C17 C18 SING N N 48 
PRD_000755 C17 N4  SING N N 49 
PRD_000755 C17 P1  SING N N 50 
PRD_000755 C17 H27 SING N N 51 
PRD_000755 C18 C19 SING N N 52 
PRD_000755 C18 C20 SING N N 53 
PRD_000755 C18 H28 SING N N 54 
PRD_000755 C19 H29 SING N N 55 
PRD_000755 C19 H30 SING N N 56 
PRD_000755 C19 H31 SING N N 57 
PRD_000755 C20 H32 SING N N 58 
PRD_000755 C20 H33 SING N N 59 
PRD_000755 C20 H34 SING N N 60 
PRD_000755 N4  H35 SING N N 61 
PRD_000755 P1  O6  DOUB N N 62 
PRD_000755 P1  O7  SING N N 63 
PRD_000755 P1  O8  SING N N 64 
PRD_000755 O7  H36 SING N N 65 
PRD_000755 O8  H37 SING N N 66 
PRD_000755 C1  N1  SING N N 67 
PRD_000755 C13 N4  SING N N 68 
PRD_000755 C7  N2  SING N N 69 
PRD_000755 C10 N3  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_000755 SMILES           ACDLabs              12.01 "O=C(NC(C(C)C)P(=O)(O)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1"                                                                                                                                         
PRD_000755 InChI            InChI                1.03  "InChI=1S/C20H37N4O8P/c1-11(2)17(33(29,30)31)23-16(26)14-9-8-10-24(14)18(27)13(4)21-15(25)12(3)22-19(28)32-20(5,6)7/h11-14,17H,8-10H2,1-7H3,(H,21,25)(H,22,28)(H,23,26)(H2,29,30,31)/t12-,13?,14+,17+/m0/s1" 
PRD_000755 InChIKey         InChI                1.03  YZXGOWCNQJVCKC-XDSKCHBVSA-N                                                                                                                                                                                  
PRD_000755 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P](O)(O)=O"                                                                                                                        
PRD_000755 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)OC(C)(C)C)[P](O)(O)=O"                                                                                                                             
PRD_000755 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(O)O)NC(=O)OC(C)(C)C"                                                                                                                        
PRD_000755 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)P(=O)(O)O"                                                                                                                                           
# 
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_000755 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-N-[(1R)-2-methyl-1-phosphonopropyl]-L-prolinamide"                                                                      
PRD_000755 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]phosphonic acid" 
# 
