data_PRDCC_002159
# 
_chem_comp.id                                    PRD_002159 
_chem_comp.name                                  "N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-L-prolinamide" 
_chem_comp.formula                               "C26 H35 Cl N4 O7" 
_chem_comp.formula_weight                        551.032 
_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_002159 C1  C1  C  0 1 N N N -27.557 23.758 16.596 6.631  0.449  0.375  MSU 1 C1  polymer 1 1 1  ? ? ? 
PRD_002159 O1  O1  O  0 1 N N N -27.903 22.481 16.825 6.497  1.261  1.265  MSU 1 O1  polymer 1 1 2  ? ? ? 
PRD_002159 C2  C2  C  0 1 N N N -28.190 24.906 17.330 8.007  -0.042 0.003  MSU 1 C2  polymer 1 1 3  ? ? ? 
PRD_002159 C3  C3  C  0 1 N N N -29.537 24.711 17.912 9.049  0.636  0.895  MSU 1 C3  polymer 1 1 4  ? ? ? 
PRD_002159 C4  C4  C  0 1 N N N -30.291 25.988 18.252 10.424 0.145  0.524  MSU 1 C4  polymer 1 1 5  ? ? ? 
PRD_002159 O2  O2  O  0 1 N N N -30.083 27.177 17.906 10.557 -0.664 -0.363 MSU 1 OT1 polymer 1 1 6  ? ? ? 
PRD_002159 O3  O3  O  0 1 N N N -31.336 25.684 19.150 11.501 0.607  1.179  MSU 1 OT2 polymer 1 1 7  ? ? ? 
PRD_002159 C5  C5  C  0 1 N N N -32.648 26.094 18.765 12.794 0.090  0.767  MSU 1 CT  polymer 1 1 8  ? ? ? 
PRD_002159 N1  N1  N  0 1 N N N -26.676 24.100 15.733 5.549  -0.019 -0.279 ALA 2 N   polymer 1 1 9  ? ? ? 
PRD_002159 C6  C6  C  0 1 N N S -26.002 23.134 14.906 4.212  0.454  0.086  ALA 2 CA  polymer 1 1 10 ? ? ? 
PRD_002159 C7  C7  C  0 1 N N N -24.562 22.998 15.291 3.190  -0.586 -0.296 ALA 2 C   polymer 1 1 11 ? ? ? 
PRD_002159 O4  O4  O  0 1 N N N -23.955 23.870 15.963 3.544  -1.620 -0.821 ALA 2 O   polymer 1 1 12 ? ? ? 
PRD_002159 C8  C8  C  0 1 N N N -26.094 23.658 13.461 3.913  1.759  -0.654 ALA 2 CB  polymer 1 1 13 ? ? ? 
PRD_002159 N2  N2  N  0 1 N N N -23.956 21.935 14.779 1.882  -0.366 -0.053 ALA 3 N   polymer 1 1 14 ? ? ? 
PRD_002159 C9  C9  C  0 1 N N S -22.537 21.654 14.903 0.889  -1.377 -0.424 ALA 3 CA  polymer 1 1 15 ? ? ? 
PRD_002159 C10 C10 C  0 1 N N N -22.069 21.077 13.556 -0.447 -0.714 -0.637 ALA 3 C   polymer 1 1 16 ? ? ? 
PRD_002159 O5  O5  O  0 1 N N N -22.899 20.644 12.729 -0.700 0.334  -0.080 ALA 3 O   polymer 1 1 17 ? ? ? 
PRD_002159 C11 C11 C  0 1 N N N -22.271 20.660 16.030 0.772  -2.413 0.696  ALA 3 CB  polymer 1 1 18 ? ? ? 
PRD_002159 N3  N3  N  0 1 N N N -20.753 21.036 13.317 -1.363 -1.285 -1.444 PRO 4 N   polymer 1 1 19 ? ? ? 
PRD_002159 C12 C12 C  0 1 N N S -20.266 20.528 12.033 -2.661 -0.703 -1.815 PRO 4 CA  polymer 1 1 20 ? ? ? 
PRD_002159 C13 C13 C  0 1 N N N -20.363 19.024 12.006 -3.486 -0.461 -0.577 PRO 4 C   polymer 1 1 21 ? ? ? 
PRD_002159 O6  O6  O  0 1 N N N -20.102 18.367 13.036 -3.039 -0.744 0.515  PRO 4 O   polymer 1 1 22 ? ? ? 
PRD_002159 C14 C14 C  0 1 N N N -18.799 20.980 12.016 -3.375 -1.720 -2.730 PRO 4 CB  polymer 1 1 23 ? ? ? 
PRD_002159 C15 C15 C  0 1 N N N -18.577 21.792 13.208 -2.682 -3.060 -2.368 PRO 4 CG  polymer 1 1 24 ? ? ? 
PRD_002159 C16 C16 C  0 1 N N N -19.635 21.446 14.189 -1.225 -2.594 -2.109 PRO 4 CD  polymer 1 1 25 ? ? ? 
PRD_002159 N4  N4  N  0 1 N N N -20.629 18.463 10.829 -4.720 0.071  -0.683 PCS 5 N   polymer 1 1 26 ? ? ? 
PRD_002159 C17 C17 C  0 1 N N S -20.628 17.029 10.664 -5.521 0.307  0.521  PCS 5 CA  polymer 1 1 27 ? ? ? 
PRD_002159 C18 C18 C  0 1 N N N -19.418 16.561 9.782  -6.255 -0.957 0.891  PCS 5 C   polymer 1 1 28 ? ? ? 
PRD_002159 C19 C19 C  0 1 N N N -21.990 16.562 10.053 -6.532 1.423  0.250  PCS 5 CB  polymer 1 1 29 ? ? ? 
PRD_002159 O7  O7  O  0 1 N N N -19.343 15.208 9.764  -6.345 -1.858 0.093  PCS 5 O   polymer 1 1 30 ? ? ? 
PRD_002159 C20 C20 C  0 1 Y N N -23.117 16.830 12.314 -5.423 3.060  -1.285 PCS 5 CD1 polymer 1 1 31 ? ? ? 
PRD_002159 C21 C21 C  0 1 Y N N -23.204 16.655 10.956 -5.799 2.715  0.000  PCS 5 CG  polymer 1 1 32 ? ? ? 
PRD_002159 C22 C22 C  0 1 Y N N -24.484 16.627 10.388 -5.502 3.557  1.056  PCS 5 CD2 polymer 1 1 33 ? ? ? 
PRD_002159 C23 C23 C  0 1 Y N N -25.644 16.660 11.115 -4.830 4.742  0.827  PCS 5 CE2 polymer 1 1 34 ? ? ? 
PRD_002159 C24 C24 C  0 1 Y N N -25.554 16.807 12.500 -4.453 5.086  -0.458 PCS 5 CZ  polymer 1 1 35 ? ? ? 
PRD_002159 C25 C25 C  0 1 Y N N -24.279 16.917 13.082 -4.749 4.244  -1.513 PCS 5 CE1 polymer 1 1 36 ? ? ? 
PRD_002159 C26 C26 C  0 1 N N N -18.080 17.275 10.175 -6.875 -1.095 2.257  PCS 5 CT  polymer 1 1 37 ? ? ? 
PRD_002159 CL1 CL1 CL 0 0 N Y N ?       ?      ?      -7.674 -2.705 2.395  PCS 5 CL1 polymer 1 1 38 ? ? ? 
PRD_002159 H1  H1  H  0 1 N N N -27.515 25.176 18.155 8.057  -1.122 0.143  MSU 1 H21 polymer 1 1 39 ? ? ? 
PRD_002159 H2  H2  H  0 1 N N N -28.259 25.746 16.623 8.209  0.199  -1.040 MSU 1 H22 polymer 1 1 40 ? ? ? 
PRD_002159 H3  H3  H  0 1 N N N -30.140 24.143 17.189 8.998  1.716  0.756  MSU 1 H31 polymer 1 1 41 ? ? ? 
PRD_002159 H4  H4  H  0 1 N N N -29.426 24.126 18.837 8.846  0.395  1.939  MSU 1 H32 polymer 1 1 42 ? ? ? 
PRD_002159 H5  H5  H  0 1 N N N -33.368 25.801 19.544 13.577 0.544  1.375  MSU 1 HT1 polymer 1 1 43 ? ? ? 
PRD_002159 H6  H6  H  0 1 N N N -32.669 27.187 18.640 12.812 -0.992 0.901  MSU 1 HT2 polymer 1 1 44 ? ? ? 
PRD_002159 H7  H7  H  0 1 N N N -32.919 25.611 17.815 12.964 0.330  -0.282 MSU 1 HT3 polymer 1 1 45 ? ? ? 
PRD_002159 H8  H8  H  0 1 N N N -26.449 25.068 15.630 5.656  -0.669 -0.991 ALA 2 H   polymer 1 1 46 ? ? ? 
PRD_002159 H9  H9  H  0 1 N N N -26.499 22.155 14.969 4.169  0.628  1.161  ALA 2 HA  polymer 1 1 47 ? ? ? 
PRD_002159 H10 H10 H  0 1 N N N -25.591 22.953 12.782 2.917  2.111  -0.382 ALA 2 HB1 polymer 1 1 48 ? ? ? 
PRD_002159 H11 H11 H  0 1 N N N -27.151 23.754 13.173 4.652  2.511  -0.378 ALA 2 HB2 polymer 1 1 49 ? ? ? 
PRD_002159 H12 H12 H  0 1 N N N -25.605 24.641 13.396 3.955  1.585  -1.729 ALA 2 HB3 polymer 1 1 50 ? ? ? 
PRD_002159 H13 H13 H  0 1 N N N -24.516 21.281 14.271 1.599  0.461  0.367  ALA 3 H   polymer 1 1 51 ? ? ? 
PRD_002159 H14 H14 H  0 1 N N N -21.984 22.583 15.105 1.200  -1.871 -1.345 ALA 3 HA  polymer 1 1 52 ? ? ? 
PRD_002159 H15 H15 H  0 1 N N N -21.191 20.466 16.101 0.377  -1.935 1.592  ALA 3 HB1 polymer 1 1 53 ? ? ? 
PRD_002159 H16 H16 H  0 1 N N N -22.631 21.079 16.981 0.100  -3.212 0.383  ALA 3 HB2 polymer 1 1 54 ? ? ? 
PRD_002159 H17 H17 H  0 1 N N N -22.800 19.718 15.821 1.757  -2.829 0.910  ALA 3 HB3 polymer 1 1 55 ? ? ? 
PRD_002159 H18 H18 H  0 1 N N N -20.815 20.971 11.189 -2.508 0.236  -2.348 PRO 4 HA  polymer 1 1 56 ? ? ? 
PRD_002159 H19 H19 H  0 1 N N N -18.135 20.103 12.030 -4.440 -1.763 -2.502 PRO 4 HB2 polymer 1 1 57 ? ? ? 
PRD_002159 H20 H20 H  0 1 N N N -18.600 21.576 11.113 -3.213 -1.474 -3.780 PRO 4 HB3 polymer 1 1 58 ? ? ? 
PRD_002159 H21 H21 H  0 1 N N N -17.586 21.573 13.632 -3.121 -3.497 -1.471 PRO 4 HG2 polymer 1 1 59 ? ? ? 
PRD_002159 H22 H22 H  0 1 N N N -18.638 22.860 12.951 -2.724 -3.760 -3.202 PRO 4 HG3 polymer 1 1 60 ? ? ? 
PRD_002159 H23 H23 H  0 1 N N N -19.908 22.316 14.804 -0.685 -2.487 -3.049 PRO 4 HD2 polymer 1 1 61 ? ? ? 
PRD_002159 H24 H24 H  0 1 N N N -19.317 20.621 14.843 -0.712 -3.299 -1.454 PRO 4 HD3 polymer 1 1 62 ? ? ? 
PRD_002159 H25 H25 H  0 1 N N N -20.834 19.047 10.043 -5.077 0.298  -1.555 PCS 5 H   polymer 1 1 63 ? ? ? 
PRD_002159 H26 H26 H  0 1 N N N -20.524 16.552 11.650 -4.867 0.601  1.342  PCS 5 HA  polymer 1 1 64 ? ? ? 
PRD_002159 H27 H27 H  0 1 N N N -22.187 17.179 9.164  -7.128 1.168  -0.627 PCS 5 HB2 polymer 1 1 65 ? ? ? 
PRD_002159 H28 H28 H  0 1 N N N -21.878 15.510 9.751  -7.187 1.537  1.114  PCS 5 HB3 polymer 1 1 66 ? ? ? 
PRD_002159 H29 H29 H  0 1 N N N -22.149 16.900 12.789 -5.651 2.400  -2.109 PCS 5 HD1 polymer 1 1 67 ? ? ? 
PRD_002159 H30 H30 H  0 1 N N N -24.561 16.576 9.312  -5.797 3.288  2.060  PCS 5 HD2 polymer 1 1 68 ? ? ? 
PRD_002159 H31 H31 H  0 1 N N N -26.605 16.574 10.629 -4.599 5.400  1.652  PCS 5 HE2 polymer 1 1 69 ? ? ? 
PRD_002159 H32 H32 H  0 1 N N N -26.444 16.836 13.111 -3.928 6.013  -0.637 PCS 5 HZ  polymer 1 1 70 ? ? ? 
PRD_002159 H33 H33 H  0 1 N N N -24.197 17.072 14.148 -4.455 4.514  -2.517 PCS 5 HE1 polymer 1 1 71 ? ? ? 
PRD_002159 H34 H34 H  0 1 N N N -17.999 18.268 9.709  -6.101 -1.008 3.019  PCS 5 HT1 polymer 1 1 72 ? ? ? 
PRD_002159 H35 H35 H  0 1 N N N -17.978 17.372 11.266 -7.616 -0.308 2.401  PCS 5 HT2 polymer 1 1 73 ? ? ? 
# 
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_002159 C1  O1  DOUB N N 1  
PRD_002159 C1  C2  SING N N 2  
PRD_002159 C2  C3  SING N N 3  
PRD_002159 C2  H1  SING N N 4  
PRD_002159 C2  H2  SING N N 5  
PRD_002159 C3  C4  SING N N 6  
PRD_002159 C3  H3  SING N N 7  
PRD_002159 C3  H4  SING N N 8  
PRD_002159 C4  O2  DOUB N N 9  
PRD_002159 C4  O3  SING N N 10 
PRD_002159 O3  C5  SING N N 11 
PRD_002159 C5  H5  SING N N 12 
PRD_002159 C5  H6  SING N N 13 
PRD_002159 C5  H7  SING N N 14 
PRD_002159 N1  C6  SING N N 15 
PRD_002159 N1  H8  SING N N 16 
PRD_002159 C6  C7  SING N N 17 
PRD_002159 C6  C8  SING N N 18 
PRD_002159 C6  H9  SING N N 19 
PRD_002159 C7  O4  DOUB N N 20 
PRD_002159 C8  H10 SING N N 21 
PRD_002159 C8  H11 SING N N 22 
PRD_002159 C8  H12 SING N N 23 
PRD_002159 N2  C9  SING N N 24 
PRD_002159 N2  H13 SING N N 25 
PRD_002159 C9  C10 SING N N 26 
PRD_002159 C9  C11 SING N N 27 
PRD_002159 C9  H14 SING N N 28 
PRD_002159 C10 O5  DOUB N N 29 
PRD_002159 C11 H15 SING N N 30 
PRD_002159 C11 H16 SING N N 31 
PRD_002159 C11 H17 SING N N 32 
PRD_002159 N3  C12 SING N N 33 
PRD_002159 N3  C16 SING N N 34 
PRD_002159 C12 C13 SING N N 35 
PRD_002159 C12 C14 SING N N 36 
PRD_002159 C12 H18 SING N N 37 
PRD_002159 C13 O6  DOUB N N 38 
PRD_002159 C14 C15 SING N N 39 
PRD_002159 C14 H19 SING N N 40 
PRD_002159 C14 H20 SING N N 41 
PRD_002159 C15 C16 SING N N 42 
PRD_002159 C15 H21 SING N N 43 
PRD_002159 C15 H22 SING N N 44 
PRD_002159 C16 H23 SING N N 45 
PRD_002159 C16 H24 SING N N 46 
PRD_002159 N4  C17 SING N N 47 
PRD_002159 N4  H25 SING N N 48 
PRD_002159 C17 C18 SING N N 49 
PRD_002159 C17 C19 SING N N 50 
PRD_002159 C17 H26 SING N N 51 
PRD_002159 C18 O7  DOUB N N 52 
PRD_002159 C18 C26 SING N N 53 
PRD_002159 C19 C21 SING N N 54 
PRD_002159 C19 H27 SING N N 55 
PRD_002159 C19 H28 SING N N 56 
PRD_002159 C20 C21 DOUB Y N 57 
PRD_002159 C20 C25 SING Y N 58 
PRD_002159 C20 H29 SING N N 59 
PRD_002159 C21 C22 SING Y N 60 
PRD_002159 C22 C23 DOUB Y N 61 
PRD_002159 C22 H30 SING N N 62 
PRD_002159 C23 C24 SING Y N 63 
PRD_002159 C23 H31 SING N N 64 
PRD_002159 C24 C25 DOUB Y N 65 
PRD_002159 C24 H32 SING N N 66 
PRD_002159 C25 H33 SING N N 67 
PRD_002159 C26 CL1 SING N N 68 
PRD_002159 C26 H34 SING N N 69 
PRD_002159 C26 H35 SING N N 70 
PRD_002159 C1  N1  SING N N 71 
PRD_002159 C7  N2  SING N N 72 
PRD_002159 C10 N3  SING N N 73 
PRD_002159 C13 N4  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_002159 SMILES           ACDLabs              12.01 "C(=O)(CCC(=O)OC)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)CCl)Cc1ccccc1)CCC2)C)C"                                                                                                                                                        
PRD_002159 InChI            InChI                1.06  "InChI=1S/C26H35ClN4O7/c1-16(28-22(33)11-12-23(34)38-3)24(35)29-17(2)26(37)31-13-7-10-20(31)25(36)30-19(21(32)15-27)14-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)/t16-,17-,19-,20-/m0/s1" 
PRD_002159 InChIKey         InChI                1.06  JAUSHYPNDJVUHD-ZULIPRJHSA-N                                                                                                                                                                                                      
PRD_002159 SMILES_CANONICAL CACTVS               3.385 "COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)CCl"                                                                                                                                         
PRD_002159 SMILES           CACTVS               3.385 "COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(=O)CCl"                                                                                                                                                
PRD_002159 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)NC(=O)CCC(=O)OC"                                                                                                                                         
PRD_002159 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)CCl)NC(=O)CCC(=O)OC"                                                                                                                                                            
# 
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_002159 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-L-prolinamide"                                                                                                               
PRD_002159 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate" 
# 
