data_PRDCC_001095
# 
_chem_comp.id                                    PRD_001095 
_chem_comp.name                                  "N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine" 
_chem_comp.formula                               "C33 H49 N5 O10" 
_chem_comp.formula_weight                        675.770 
_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_001095 C1  C1  C 0 1 N N N -40.675 33.591 22.033 4.043  1.101  -0.065 PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_001095 O1  O1  O 0 1 N N N -40.357 34.547 21.288 3.561  0.891  1.031  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_001095 O2  O2  O 0 1 N N N -42.078 33.337 22.294 5.203  1.777  -0.171 PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_001095 C2  C2  C 0 1 N N N -43.070 34.320 22.059 5.821  2.224  1.064  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_001095 C3  C3  C 0 1 Y N N -43.075 35.616 22.869 7.101  2.955  0.750  PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_001095 C4  C4  C 0 1 Y N N -44.235 36.398 22.911 7.081  4.321  0.536  PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_001095 C5  C5  C 0 1 Y N N -44.255 37.582 23.637 8.255  4.992  0.248  PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_001095 C6  C6  C 0 1 Y N N -43.115 37.998 24.326 9.448  4.298  0.173  PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_001095 C7  C7  C 0 1 Y N N -41.956 37.219 24.281 9.467  2.932  0.388  PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_001095 C8  C8  C 0 1 Y N N -41.941 36.029 23.557 8.294  2.262  0.680  PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_001095 C9  C9  C 0 1 N N N -33.185 29.696 24.541 4.743  -5.732 -0.058 XW1 2 C1   polymer 1 1 11 ? ? ? 
PRD_001095 N1  N1  N 0 1 N N N -39.695 33.082 23.035 3.420  0.654  -1.173 XW1 2 N    polymer 1 1 12 ? ? ? 
PRD_001095 C10 C10 C 0 1 N N S -38.468 32.531 22.406 2.161  -0.087 -1.057 XW1 2 CA   polymer 1 1 13 ? ? ? 
PRD_001095 C11 C11 C 0 1 N N N -37.609 31.804 23.469 2.387  -1.350 -0.224 XW1 2 C13  polymer 1 1 14 ? ? ? 
PRD_001095 C12 C12 C 0 1 N N N -36.087 32.069 23.482 3.341  -2.287 -0.967 XW1 2 C14  polymer 1 1 15 ? ? ? 
PRD_001095 C13 C13 C 0 1 N N N -35.280 31.147 24.390 3.567  -3.551 -0.134 XW1 2 C15  polymer 1 1 16 ? ? ? 
PRD_001095 C14 C14 C 0 1 N N N -33.854 30.972 24.011 4.520  -4.488 -0.878 XW1 2 C17  polymer 1 1 17 ? ? ? 
PRD_001095 C15 C15 C 0 1 N N N -38.742 31.659 21.164 1.129  0.781  -0.384 XW1 2 C    polymer 1 1 18 ? ? ? 
PRD_001095 O3  O3  O 0 1 N N N -39.516 30.703 21.260 1.477  1.734  0.280  XW1 2 O    polymer 1 1 19 ? ? ? 
PRD_001095 O4  O4  O 0 1 N N N -33.894 28.738 24.852 4.195  -5.857 1.012  XW1 2 O91  polymer 1 1 20 ? ? ? 
PRD_001095 O5  O5  O 0 1 N N N -31.872 29.770 24.996 5.550  -6.702 -0.515 XW1 2 O92  polymer 1 1 21 ? ? ? 
PRD_001095 C16 C16 C 0 1 N N N -30.841 30.221 24.162 5.718  -7.873 0.328  XW1 2 C93  polymer 1 1 22 ? ? ? 
PRD_001095 C17 C17 C 0 1 N N N -30.060 29.239 23.325 6.665  -8.861 -0.355 XW1 2 C94  polymer 1 1 23 ? ? ? 
PRD_001095 N2  N2  N 0 1 N N N -38.053 32.022 19.834 -0.182 0.497  -0.520 GLN 3 N    polymer 1 1 24 ? ? ? 
PRD_001095 C18 C18 C 0 1 N N S -38.322 31.229 18.625 -1.186 1.340  0.134  GLN 3 CA   polymer 1 1 25 ? ? ? 
PRD_001095 C19 C19 C 0 1 N N N -37.044 31.084 17.841 -2.441 0.539  0.364  GLN 3 C    polymer 1 1 26 ? ? ? 
PRD_001095 O6  O6  O 0 1 N N N -36.270 32.037 17.756 -2.702 -0.400 -0.357 GLN 3 O    polymer 1 1 27 ? ? ? 
PRD_001095 C20 C20 C 0 1 N N N -39.405 31.899 17.764 -1.503 2.541  -0.759 GLN 3 CB   polymer 1 1 28 ? ? ? 
PRD_001095 C21 C21 C 0 1 N N N -40.807 32.044 18.301 -0.260 3.424  -0.887 GLN 3 CG   polymer 1 1 29 ? ? ? 
PRD_001095 C22 C22 C 0 1 N N N -41.701 33.070 17.580 -0.573 4.607  -1.767 GLN 3 CD   polymer 1 1 30 ? ? ? 
PRD_001095 O7  O7  O 0 1 N N N -41.205 33.836 16.774 -1.681 4.732  -2.244 GLN 3 OE1  polymer 1 1 31 ? ? ? 
PRD_001095 N3  N3  N 0 1 N N N -43.170 33.130 17.846 0.379  5.526  -2.024 GLN 3 NE2  polymer 1 1 32 ? ? ? 
PRD_001095 N4  N4  N 0 1 N N N -36.755 29.830 17.156 -3.275 0.868  1.372  PRO 4 N    polymer 1 1 33 ? ? ? 
PRD_001095 C23 C23 C 0 1 N N S -35.616 29.554 16.335 -4.474 0.117  1.770  PRO 4 CA   polymer 1 1 34 ? ? ? 
PRD_001095 C24 C24 C 0 1 N N N -35.542 30.568 15.240 -5.439 0.042  0.615  PRO 4 C    polymer 1 1 35 ? ? ? 
PRD_001095 O8  O8  O 0 1 N N N -36.551 30.981 14.683 -5.160 0.563  -0.444 PRO 4 O    polymer 1 1 36 ? ? ? 
PRD_001095 C25 C25 C 0 1 N N N -35.810 28.181 15.737 -5.122 0.878  2.946  PRO 4 CB   polymer 1 1 37 ? ? ? 
PRD_001095 C26 C26 C 0 1 N N N -36.841 27.544 16.619 -4.566 2.317  2.776  PRO 4 CG   polymer 1 1 38 ? ? ? 
PRD_001095 C27 C27 C 0 1 N N N -37.611 28.685 17.192 -3.131 2.035  2.260  PRO 4 CD   polymer 1 1 39 ? ? ? 
PRD_001095 N5  N5  N 0 1 N N N -34.268 31.080 14.841 -6.613 -0.604 0.759  LEU 5 N    polymer 1 1 40 ? ? ? 
PRD_001095 C28 C28 C 0 1 N N S -34.215 32.096 13.763 -7.551 -0.677 -0.364 LEU 5 CA   polymer 1 1 41 ? ? ? 
PRD_001095 C29 C29 C 0 1 N N N -34.731 31.451 12.492 -8.404 0.566  -0.388 LEU 5 C    polymer 1 1 42 ? ? ? 
PRD_001095 O9  O9  O 0 1 N N N -34.745 30.204 12.390 -8.244 1.424  0.447  LEU 5 O    polymer 1 1 43 ? ? ? 
PRD_001095 C30 C30 C 0 1 N N N -32.844 32.640 13.576 -8.447 -1.906 -0.201 LEU 5 CB   polymer 1 1 44 ? ? ? 
PRD_001095 C31 C31 C 0 1 N N N -32.525 33.931 14.322 -7.590 -3.172 -0.254 LEU 5 CG   polymer 1 1 45 ? ? ? 
PRD_001095 C32 C32 C 0 1 N N N -31.425 34.686 13.733 -8.458 -4.390 0.070  LEU 5 CD1  polymer 1 1 46 ? ? ? 
PRD_001095 C33 C33 C 0 1 N N N -33.789 34.795 14.637 -6.996 -3.328 -1.655 LEU 5 CD2  polymer 1 1 47 ? ? ? 
PRD_001095 O10 O10 O 0 1 N Y N -35.156 32.170 11.544 -9.340 0.719  -1.337 LEU 5 OXT  polymer 1 1 48 ? ? ? 
PRD_001095 H1  H1  H 0 1 N N N -42.986 34.608 21.001 5.140  2.892  1.590  PHQ 1 H21  polymer 1 1 49 ? ? ? 
PRD_001095 H2  H2  H 0 1 N N N -44.043 33.836 22.231 6.041  1.361  1.693  PHQ 1 H22  polymer 1 1 50 ? ? ? 
PRD_001095 H3  H3  H 0 1 N N N -45.118 36.080 22.377 6.149  4.863  0.595  PHQ 1 H41  polymer 1 1 51 ? ? ? 
PRD_001095 H4  H4  H 0 1 N N N -45.153 38.181 23.668 8.239  6.059  0.080  PHQ 1 H51  polymer 1 1 52 ? ? ? 
PRD_001095 H5  H5  H 0 1 N N N -43.129 38.918 24.892 10.364 4.822  -0.053 PHQ 1 H61  polymer 1 1 53 ? ? ? 
PRD_001095 H6  H6  H 0 1 N N N -41.070 37.540 24.809 10.399 2.390  0.329  PHQ 1 H71  polymer 1 1 54 ? ? ? 
PRD_001095 H7  H7  H 0 1 N N N -41.045 35.426 23.530 8.310  1.196  0.852  PHQ 1 H81  polymer 1 1 55 ? ? ? 
PRD_001095 H8  H8  H 0 1 N N N -39.848 33.109 24.023 3.805  0.821  -2.047 XW1 2 H    polymer 1 1 56 ? ? ? 
PRD_001095 H9  H9  H 0 1 N N N -37.871 33.387 22.059 1.810  -0.365 -2.051 XW1 2 HA   polymer 1 1 57 ? ? ? 
PRD_001095 H10 H10 H 0 1 N N N -37.999 32.092 24.456 2.822  -1.078 0.738  XW1 2 H13  polymer 1 1 58 ? ? ? 
PRD_001095 H11 H11 H 0 0 N N N -37.751 30.723 23.320 1.434  -1.854 -0.063 XW1 2 H13A polymer 1 1 59 ? ? ? 
PRD_001095 H12 H12 H 0 1 N N N -35.711 31.951 22.455 2.906  -2.559 -1.929 XW1 2 H14  polymer 1 1 60 ? ? ? 
PRD_001095 H13 H13 H 0 0 N N N -35.924 33.105 23.815 4.293  -1.783 -1.129 XW1 2 H14A polymer 1 1 61 ? ? ? 
PRD_001095 H14 H14 H 0 1 N N N -35.313 31.560 25.409 4.001  -3.279 0.827  XW1 2 H15  polymer 1 1 62 ? ? ? 
PRD_001095 H15 H15 H 0 1 N N N -35.758 30.156 24.380 2.614  -4.055 0.027  XW1 2 H9   polymer 1 1 63 ? ? ? 
PRD_001095 H16 H16 H 0 1 N N N -33.292 31.835 24.396 5.473  -3.984 -1.039 XW1 2 H17  polymer 1 1 64 ? ? ? 
PRD_001095 H17 H17 H 0 0 N N N -33.794 30.956 22.913 4.086  -4.760 -1.840 XW1 2 H111 polymer 1 1 65 ? ? ? 
PRD_001095 H18 H18 H 0 1 N N N -31.290 30.944 23.465 6.137  -7.571 1.288  XW1 2 H93  polymer 1 1 66 ? ? ? 
PRD_001095 H19 H19 H 0 1 N N N -30.114 30.736 24.807 4.750  -8.348 0.487  XW1 2 H11  polymer 1 1 67 ? ? ? 
PRD_001095 H20 H20 H 0 1 N N N -29.299 29.778 22.741 6.246  -9.163 -1.315 XW1 2 H94  polymer 1 1 68 ? ? ? 
PRD_001095 H21 H21 H 0 0 N N N -29.568 28.507 23.982 7.633  -8.386 -0.514 XW1 2 H94A polymer 1 1 69 ? ? ? 
PRD_001095 H22 H22 H 0 0 N N N -30.744 28.715 22.641 6.791  -9.740 0.278  XW1 2 H141 polymer 1 1 70 ? ? ? 
PRD_001095 H23 H23 H 0 1 N N N -37.423 32.797 19.793 -0.461 -0.265 -1.051 GLN 3 H    polymer 1 1 71 ? ? ? 
PRD_001095 H24 H24 H 0 1 N N N -38.677 30.229 18.916 -0.798 1.691  1.091  GLN 3 HA   polymer 1 1 72 ? ? ? 
PRD_001095 H25 H25 H 0 1 N N N -39.046 32.913 17.533 -1.804 2.191  -1.746 GLN 3 HB2  polymer 1 1 73 ? ? ? 
PRD_001095 H26 H26 H 0 1 N N N -39.479 31.316 16.834 -2.314 3.119  -0.316 GLN 3 HB3  polymer 1 1 74 ? ? ? 
PRD_001095 H27 H27 H 0 1 N N N -41.298 31.062 18.232 0.041  3.774  0.100  GLN 3 HG2  polymer 1 1 75 ? ? ? 
PRD_001095 H28 H28 H 0 1 N N N -40.734 32.344 19.357 0.552  2.846  -1.330 GLN 3 HG3  polymer 1 1 76 ? ? ? 
PRD_001095 H29 H29 H 0 0 N N N -43.739 33.796 17.363 1.265  5.426  -1.642 GLN 3 HE21 polymer 1 1 77 ? ? ? 
PRD_001095 H30 H30 H 0 0 N N N -43.584 32.504 18.507 0.178  6.288  -2.590 GLN 3 HE22 polymer 1 1 78 ? ? ? 
PRD_001095 H31 H31 H 0 1 N N N -34.690 29.574 16.929 -4.195 -0.888 2.085  PRO 4 HA   polymer 1 1 79 ? ? ? 
PRD_001095 H32 H32 H 0 1 N N N -36.173 28.253 14.701 -6.208 0.872  2.859  PRO 4 HB2  polymer 1 1 80 ? ? ? 
PRD_001095 H33 H33 H 0 1 N N N -34.871 27.609 15.758 -4.808 0.454  3.900  PRO 4 HB3  polymer 1 1 81 ? ? ? 
PRD_001095 H34 H34 H 0 1 N N N -37.500 26.888 16.032 -5.146 2.876  2.042  PRO 4 HG2  polymer 1 1 82 ? ? ? 
PRD_001095 H35 H35 H 0 1 N N N -36.360 26.961 17.418 -4.540 2.841  3.732  PRO 4 HG3  polymer 1 1 83 ? ? ? 
PRD_001095 H36 H36 H 0 1 N N N -37.900 28.462 18.230 -2.466 1.800  3.091  PRO 4 HD2  polymer 1 1 84 ? ? ? 
PRD_001095 H37 H37 H 0 1 N N N -38.514 28.870 16.592 -2.753 2.892  1.702  PRO 4 HD3  polymer 1 1 85 ? ? ? 
PRD_001095 H38 H38 H 0 1 N N N -33.429 30.759 15.281 -6.837 -1.021 1.605  LEU 5 H    polymer 1 1 86 ? ? ? 
PRD_001095 H39 H39 H 0 1 N N N -34.889 32.925 14.027 -6.995 -0.754 -1.298 LEU 5 HA   polymer 1 1 87 ? ? ? 
PRD_001095 H40 H40 H 0 1 N N N -32.130 31.873 13.911 -8.963 -1.856 0.758  LEU 5 HB2  polymer 1 1 88 ? ? ? 
PRD_001095 H41 H41 H 0 1 N N N -32.701 32.829 12.502 -9.181 -1.931 -1.007 LEU 5 HB3  polymer 1 1 89 ? ? ? 
PRD_001095 H42 H42 H 0 1 N N N -32.163 33.604 15.308 -6.784 -3.096 0.476  LEU 5 HG   polymer 1 1 90 ? ? ? 
PRD_001095 H43 H43 H 0 0 N N N -31.251 35.600 14.320 -9.211 -4.517 -0.708 LEU 5 HD11 polymer 1 1 91 ? ? ? 
PRD_001095 H44 H44 H 0 0 N N N -30.514 34.070 13.737 -7.832 -5.280 0.119  LEU 5 HD12 polymer 1 1 92 ? ? ? 
PRD_001095 H45 H45 H 0 0 N N N -31.680 34.958 12.698 -8.951 -4.240 1.031  LEU 5 HD13 polymer 1 1 93 ? ? ? 
PRD_001095 H46 H46 H 0 0 N N N -33.486 35.706 15.173 -6.377 -2.461 -1.886 LEU 5 HD21 polymer 1 1 94 ? ? ? 
PRD_001095 H47 H47 H 0 0 N N N -34.288 35.072 13.696 -6.385 -4.230 -1.692 LEU 5 HD22 polymer 1 1 95 ? ? ? 
PRD_001095 H48 H48 H 0 0 N N N -34.483 34.215 15.263 -7.801 -3.405 -2.385 LEU 5 HD23 polymer 1 1 96 ? ? ? 
PRD_001095 H49 H49 H 0 1 N Y N -35.449 31.614 10.831 -9.862 1.533  -1.312 LEU 5 HXT  polymer 1 1 97 ? ? ? 
# 
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_001095 C1  O1  DOUB N N 1  
PRD_001095 C1  O2  SING N N 2  
PRD_001095 O2  C2  SING N N 3  
PRD_001095 C2  C3  SING N N 4  
PRD_001095 C2  H1  SING N N 5  
PRD_001095 C2  H2  SING N N 6  
PRD_001095 C3  C4  DOUB Y N 7  
PRD_001095 C3  C8  SING Y N 8  
PRD_001095 C4  C5  SING Y N 9  
PRD_001095 C4  H3  SING N N 10 
PRD_001095 C5  C6  DOUB Y N 11 
PRD_001095 C5  H4  SING N N 12 
PRD_001095 C6  C7  SING Y N 13 
PRD_001095 C6  H5  SING N N 14 
PRD_001095 C7  C8  DOUB Y N 15 
PRD_001095 C7  H6  SING N N 16 
PRD_001095 C8  H7  SING N N 17 
PRD_001095 C9  O4  DOUB N N 18 
PRD_001095 C9  O5  SING N N 19 
PRD_001095 C10 N1  SING N N 20 
PRD_001095 C10 C11 SING N N 21 
PRD_001095 C11 C12 SING N N 22 
PRD_001095 C12 C13 SING N N 23 
PRD_001095 C14 C9  SING N N 24 
PRD_001095 C14 C13 SING N N 25 
PRD_001095 C15 C10 SING N N 26 
PRD_001095 C15 O3  DOUB N N 27 
PRD_001095 C16 O5  SING N N 28 
PRD_001095 C17 C16 SING N N 29 
PRD_001095 N1  H8  SING N N 30 
PRD_001095 C10 H9  SING N N 31 
PRD_001095 C11 H10 SING N N 32 
PRD_001095 C11 H11 SING N N 33 
PRD_001095 C12 H12 SING N N 34 
PRD_001095 C12 H13 SING N N 35 
PRD_001095 C13 H14 SING N N 36 
PRD_001095 C13 H15 SING N N 37 
PRD_001095 C14 H16 SING N N 38 
PRD_001095 C14 H17 SING N N 39 
PRD_001095 C16 H18 SING N N 40 
PRD_001095 C16 H19 SING N N 41 
PRD_001095 C17 H20 SING N N 42 
PRD_001095 C17 H21 SING N N 43 
PRD_001095 C17 H22 SING N N 44 
PRD_001095 N2  C18 SING N N 45 
PRD_001095 N2  H23 SING N N 46 
PRD_001095 C18 C19 SING N N 47 
PRD_001095 C18 C20 SING N N 48 
PRD_001095 C18 H24 SING N N 49 
PRD_001095 C19 O6  DOUB N N 50 
PRD_001095 C20 C21 SING N N 51 
PRD_001095 C20 H25 SING N N 52 
PRD_001095 C20 H26 SING N N 53 
PRD_001095 C21 C22 SING N N 54 
PRD_001095 C21 H27 SING N N 55 
PRD_001095 C21 H28 SING N N 56 
PRD_001095 C22 O7  DOUB N N 57 
PRD_001095 C22 N3  SING N N 58 
PRD_001095 N3  H29 SING N N 59 
PRD_001095 N3  H30 SING N N 60 
PRD_001095 N4  C23 SING N N 61 
PRD_001095 N4  C27 SING N N 62 
PRD_001095 C23 C24 SING N N 63 
PRD_001095 C23 C25 SING N N 64 
PRD_001095 C23 H31 SING N N 65 
PRD_001095 C24 O8  DOUB N N 66 
PRD_001095 C25 C26 SING N N 67 
PRD_001095 C25 H32 SING N N 68 
PRD_001095 C25 H33 SING N N 69 
PRD_001095 C26 C27 SING N N 70 
PRD_001095 C26 H34 SING N N 71 
PRD_001095 C26 H35 SING N N 72 
PRD_001095 C27 H36 SING N N 73 
PRD_001095 C27 H37 SING N N 74 
PRD_001095 N5  C28 SING N N 75 
PRD_001095 N5  H38 SING N N 76 
PRD_001095 C28 C29 SING N N 77 
PRD_001095 C28 C30 SING N N 78 
PRD_001095 C28 H39 SING N N 79 
PRD_001095 C29 O9  DOUB N N 80 
PRD_001095 C29 O10 SING N N 81 
PRD_001095 C30 C31 SING N N 82 
PRD_001095 C30 H40 SING N N 83 
PRD_001095 C30 H41 SING N N 84 
PRD_001095 C31 C32 SING N N 85 
PRD_001095 C31 C33 SING N N 86 
PRD_001095 C31 H42 SING N N 87 
PRD_001095 C32 H43 SING N N 88 
PRD_001095 C32 H44 SING N N 89 
PRD_001095 C32 H45 SING N N 90 
PRD_001095 C33 H46 SING N N 91 
PRD_001095 C33 H47 SING N N 92 
PRD_001095 C33 H48 SING N N 93 
PRD_001095 O10 H49 SING N N 94 
PRD_001095 C1  N1  SING N N 95 
PRD_001095 C15 N2  SING N N 96 
PRD_001095 C19 N4  SING N N 97 
PRD_001095 C24 N5  SING N N 98 
# 
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_001095 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CC(C)C)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCCC(=O)OCC)CCC(=O)N)CCC2"                                                                                                                                                                                                
PRD_001095 InChI            InChI                1.03  "InChI=1S/C33H49N5O10/c1-4-47-28(40)15-9-8-13-23(37-33(46)48-20-22-11-6-5-7-12-22)29(41)35-24(16-17-27(34)39)31(43)38-18-10-14-26(38)30(42)36-25(32(44)45)19-21(2)3/h5-7,11-12,21,23-26H,4,8-10,13-20H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,46)(H,44,45)/t23?,24?,25-,26?/m1/s1" 
PRD_001095 InChIKey         InChI                1.03  WKMVYKOIJYQCIN-JNLVHHEDSA-N                                                                                                                                                                                                                                                          
PRD_001095 SMILES_CANONICAL CACTVS               3.370 "CCOC(=O)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(O)=O"                                                                                                                                                                                
PRD_001095 SMILES           CACTVS               3.370 "CCOC(=O)CCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(N)=O)C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(O)=O"                                                                                                                                                                                      
PRD_001095 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CCCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                               
PRD_001095 SMILES           "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CCCCC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                                                  
# 
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_001095 "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine"                                                                                               
PRD_001095 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-7-ethoxy-7-oxidanylidene-2-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid" 
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