data_PRDCC_002272
# 
_chem_comp.id                                    PRD_002272 
_chem_comp.name                                  "(3R)-3,6-diamino-N-({(2R,5R,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)hexanamide" 
_chem_comp.formula                               "C25 H44 N14 O7" 
_chem_comp.formula_weight                        652.706 
_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_002272 C1  C1  C 0 1 N N N 193.621 156.476 214.770 4.548  -0.876 0.400  KBE 1 C    polymer 1 1 1  ? ? ? 
PRD_002272 N1  N1  N 0 1 N N N 196.378 156.069 217.232 7.089  -1.056 1.864  KBE 1 N    polymer 1 1 2  ? ? ? 
PRD_002272 O1  O1  O 0 1 N N N 192.857 155.569 214.890 4.367  -0.636 1.575  KBE 1 O    polymer 1 1 3  ? ? ? 
PRD_002272 C2  C2  C 0 1 N N N 194.527 156.920 215.955 5.892  -0.610 -0.225 KBE 1 CA   polymer 1 1 4  ? ? ? 
PRD_002272 C3  C3  C 0 1 N N S 195.900 156.238 215.897 6.843  -0.042 0.831  KBE 1 CB   polymer 1 1 5  ? ? ? 
PRD_002272 C4  C4  C 0 1 N N N 195.019 153.820 216.156 9.071  1.027  1.199  KBE 1 CD   polymer 1 1 6  ? ? ? 
PRD_002272 C5  C5  C 0 1 N N N 195.670 152.419 216.093 10.396 1.413  0.538  KBE 1 CE   polymer 1 1 7  ? ? ? 
PRD_002272 C6  C6  C 0 1 N N N 195.750 154.850 215.217 8.167  0.345  0.169  KBE 1 CG   polymer 1 1 8  ? ? ? 
PRD_002272 N2  N2  N 0 1 N N N 194.820 151.442 216.742 11.263 2.068  1.526  KBE 1 NZ   polymer 1 1 9  ? ? ? 
PRD_002272 N3  N3  N 0 1 N N N 191.453 158.569 211.478 1.171  -1.368 -1.978 DPP 2 N    polymer 1 1 10 ? ? ? 
PRD_002272 C7  C7  C 0 1 N N S 192.795 157.976 211.404 1.297  -2.223 -0.784 DPP 2 CA   polymer 1 1 11 ? ? ? 
PRD_002272 C8  C8  C 0 1 N N N 193.118 157.416 210.041 -0.075 -2.468 -0.200 DPP 2 C    polymer 1 1 12 ? ? ? 
PRD_002272 O2  O2  O 0 1 N N N 192.579 156.425 209.660 -0.380 -3.610 0.085  DPP 2 O    polymer 1 1 13 ? ? ? 
PRD_002272 C9  C9  C 0 1 N N N 192.869 156.814 212.374 2.242  -1.652 0.266  DPP 2 CB   polymer 1 1 14 ? ? ? 
PRD_002272 N4  N4  N 0 1 N N N 193.719 157.210 213.493 3.547  -1.387 -0.344 DPP 2 NG   polymer 1 1 15 ? ? ? 
PRD_002272 C10 C10 C 0 1 N N N 193.173 157.308 206.936 -3.039 -0.338 0.526  UAL 3 C    polymer 1 1 16 ? ? ? 
PRD_002272 N5  N5  N 0 1 N N N 194.090 158.109 209.193 -0.895 -1.409 0.001  UAL 3 N    polymer 1 1 17 ? ? ? 
PRD_002272 O3  O3  O 0 1 N N N 193.360 156.803 205.868 -2.443 0.722  0.471  UAL 3 O    polymer 1 1 18 ? ? ? 
PRD_002272 C11 C11 C 0 1 N N N 197.574 158.411 208.513 -2.961 -5.048 -0.264 UAL 3 C1   polymer 1 1 19 ? ? ? 
PRD_002272 N6  N6  N 0 1 N N N 196.557 157.381 208.639 -2.435 -3.817 -0.420 UAL 3 N1   polymer 1 1 20 ? ? ? 
PRD_002272 N7  N7  N 0 1 N N N 198.515 158.571 209.585 -2.522 -6.070 -1.024 UAL 3 N2   polymer 1 1 21 ? ? ? 
PRD_002272 O4  O4  O 0 1 N N N 197.619 159.094 207.545 -3.831 -5.237 0.564  UAL 3 O2   polymer 1 1 22 ? ? ? 
PRD_002272 C12 C12 C 0 1 N N N 194.342 157.510 207.914 -2.272 -1.577 0.296  UAL 3 CA   polymer 1 1 23 ? ? ? 
PRD_002272 C13 C13 C 0 1 N N N 195.577 157.147 207.614 -2.884 -2.772 0.358  UAL 3 CB   polymer 1 1 24 ? ? ? 
PRD_002272 C14 C14 C 0 1 N N S 190.874 157.428 206.239 -5.133 0.865  0.654  MYN 4 CA   polymer 1 1 25 ? ? ? 
PRD_002272 N8  N8  N 0 1 N N N 191.782 157.727 207.284 -4.376 -0.405 0.763  MYN 4 N    polymer 1 1 26 ? ? ? 
PRD_002272 C15 C15 C 0 1 N N N 189.724 158.413 206.189 -4.774 1.529  -0.646 MYN 4 C    polymer 1 1 27 ? ? ? 
PRD_002272 C16 C16 C 0 1 N N R 190.280 156.053 206.644 -4.858 1.773  1.848  MYN 4 CB   polymer 1 1 28 ? ? ? 
PRD_002272 C17 C17 C 0 1 N N N 191.000 155.082 206.140 -5.307 1.069  3.131  MYN 4 CG   polymer 1 1 29 ? ? ? 
PRD_002272 C18 C18 C 0 1 N N N 190.371 153.687 206.554 -4.792 1.875  4.333  MYN 4 CD   polymer 1 1 30 ? ? ? 
PRD_002272 N9  N9  N 0 1 N N N 190.360 153.526 207.880 -3.326 1.927  4.232  MYN 4 NE   polymer 1 1 31 ? ? ? 
PRD_002272 C19 C19 C 0 1 N N N 190.307 154.743 208.783 -2.756 2.152  3.001  MYN 4 CZ   polymer 1 1 32 ? ? ? 
PRD_002272 N10 N10 N 0 1 N N N 190.268 156.043 208.264 -3.433 2.079  1.903  MYN 4 N1   polymer 1 1 33 ? ? ? 
PRD_002272 N11 N11 N 0 1 N N N 190.299 154.558 210.217 -1.420 2.468  2.937  MYN 4 NZ   polymer 1 1 34 ? ? ? 
PRD_002272 O5  O5  O 0 1 N N N 188.790 158.146 205.548 -5.425 1.273  -1.646 MYN 4 O    polymer 1 1 35 ? ? ? 
PRD_002272 N12 N12 N 0 1 N N N 186.331 160.924 207.763 -1.740 4.260  -3.230 DPP 5 N    polymer 1 1 36 ? ? ? 
PRD_002272 C20 C20 C 0 1 N N S 187.282 159.931 207.378 -1.962 3.244  -2.193 DPP 5 CA   polymer 1 1 37 ? ? ? 
PRD_002272 C21 C21 C 0 1 N N N 187.736 159.131 208.616 -1.221 1.981  -2.553 DPP 5 C    polymer 1 1 38 ? ? ? 
PRD_002272 O6  O6  O 0 1 N N N 187.473 157.976 208.704 -1.809 0.924  -2.640 DPP 5 O    polymer 1 1 39 ? ? ? 
PRD_002272 C22 C22 C 0 1 N N N 188.540 160.591 206.834 -3.459 2.939  -2.090 DPP 5 CB   polymer 1 1 40 ? ? ? 
PRD_002272 N13 N13 N 0 1 N N N 189.730 159.684 206.949 -3.742 2.410  -0.735 DPP 5 NG   polymer 1 1 41 ? ? ? 
PRD_002272 N14 N14 N 0 1 N N N 188.537 159.850 209.628 0.123  2.046  -2.778 ALA 6 N    polymer 1 1 42 ? ? ? 
PRD_002272 C23 C23 C 0 1 N N S 189.057 159.230 210.835 0.795  0.777  -3.122 ALA 6 CA   polymer 1 1 43 ? ? ? 
PRD_002272 C24 C24 C 0 1 N N N 190.353 158.509 210.443 0.992  -0.024 -1.850 ALA 6 C    polymer 1 1 44 ? ? ? 
PRD_002272 O7  O7  O 0 1 N N N 190.416 157.975 209.386 0.981  0.569  -0.795 ALA 6 O    polymer 1 1 45 ? ? ? 
PRD_002272 C25 C25 C 0 1 N N N 188.101 158.262 211.487 2.159  1.070  -3.750 ALA 6 CB   polymer 1 1 46 ? ? ? 
PRD_002272 H1  H1  H 0 1 N N N 197.274 155.625 217.212 7.506  -1.885 1.466  KBE 1 H    polymer 1 1 47 ? ? ? 
PRD_002272 H2  H2  H 0 1 N Y N 196.459 156.963 217.673 7.663  -0.685 2.606  KBE 1 H2   polymer 1 1 48 ? ? ? 
PRD_002272 H3  H3  H 0 1 N N N 194.667 158.010 215.910 6.301  -1.541 -0.619 KBE 1 HB   polymer 1 1 49 ? ? ? 
PRD_002272 H4  H4  H 0 1 N N N 194.034 156.653 216.902 5.780  0.109  -1.037 KBE 1 HAA  polymer 1 1 50 ? ? ? 
PRD_002272 H5  H5  H 0 1 N N N 196.592 156.857 215.307 6.393  0.840  1.287  KBE 1 HA   polymer 1 1 51 ? ? ? 
PRD_002272 H6  H6  H 0 1 N N N 193.968 153.738 215.843 9.264  0.341  2.024  KBE 1 HD   polymer 1 1 52 ? ? ? 
PRD_002272 H7  H7  H 0 1 N N N 195.066 154.188 217.192 8.579  1.922  1.578  KBE 1 HDA  polymer 1 1 53 ? ? ? 
PRD_002272 H8  H8  H 0 1 N N N 195.815 152.133 215.041 10.888 0.518  0.159  KBE 1 HE   polymer 1 1 54 ? ? ? 
PRD_002272 H9  H9  H 0 1 N N N 196.645 152.448 216.602 10.203 2.099  -0.288 KBE 1 HEA  polymer 1 1 55 ? ? ? 
PRD_002272 H10 H10 H 0 1 N N N 195.166 154.967 214.292 8.659  -0.551 -0.209 KBE 1 HG   polymer 1 1 56 ? ? ? 
PRD_002272 H11 H11 H 0 1 N N N 196.750 154.463 214.972 7.975  1.031  -0.656 KBE 1 HGA  polymer 1 1 57 ? ? ? 
PRD_002272 H12 H12 H 0 1 N N N 195.251 150.541 216.695 11.404 1.477  2.331  KBE 1 HNZ  polymer 1 1 58 ? ? ? 
PRD_002272 H13 H13 H 0 0 N N N 194.688 151.699 217.699 12.145 2.333  1.113  KBE 1 HNZA polymer 1 1 59 ? ? ? 
PRD_002272 H14 H14 H 0 1 N N N 191.241 159.074 212.315 1.214  -1.769 -2.881 DPP 2 H    polymer 1 1 60 ? ? ? 
PRD_002272 H15 H15 H 0 1 N N N 193.551 158.726 211.678 1.697  -3.204 -1.103 DPP 2 HA   polymer 1 1 61 ? ? ? 
PRD_002272 H16 H16 H 0 1 N N N 191.861 156.569 212.740 1.829  -0.723 0.659  DPP 2 HB2  polymer 1 1 62 ? ? ? 
PRD_002272 H17 H17 H 0 1 N N N 193.300 155.936 211.871 2.359  -2.370 1.077  DPP 2 HB3  polymer 1 1 63 ? ? ? 
PRD_002272 H18 H18 H 0 1 N N N 194.361 157.971 213.395 3.692  -1.580 -1.284 DPP 2 HG2  polymer 1 1 64 ? ? ? 
PRD_002272 H19 H19 H 0 1 N N N 194.549 158.947 209.487 -0.538 -0.494 -0.046 UAL 3 H    polymer 1 1 65 ? ? ? 
PRD_002272 H20 H20 H 0 1 N N N 199.228 159.270 209.525 -2.900 -6.956 -0.912 UAL 3 HN2  polymer 1 1 66 ? ? ? 
PRD_002272 H21 H21 H 0 0 N N N 198.458 157.983 210.392 -1.828 -5.920 -1.685 UAL 3 HN2A polymer 1 1 67 ? ? ? 
PRD_002272 H22 H22 H 0 1 N N N 195.833 156.704 206.663 -3.728 -2.913 1.017  UAL 3 HB   polymer 1 1 68 ? ? ? 
PRD_002272 H23 H23 H 0 1 N N N 196.538 156.817 209.465 -1.741 -3.667 -1.081 UAL 3 H6   polymer 1 1 69 ? ? ? 
PRD_002272 H24 H24 H 0 1 N N N 191.371 157.356 205.260 -6.208 0.625  0.638  MYN 4 HA   polymer 1 1 70 ? ? ? 
PRD_002272 H25 H25 H 0 1 N N N 191.524 158.164 208.146 -4.830 -1.237 1.003  MYN 4 H    polymer 1 1 71 ? ? ? 
PRD_002272 H26 H26 H 0 1 N N N 189.235 156.011 206.303 -5.420 2.700  1.732  MYN 4 H20  polymer 1 1 72 ? ? ? 
PRD_002272 H27 H27 H 0 1 N N N 191.014 155.167 205.043 -6.396 1.021  3.161  MYN 4 H21  polymer 1 1 73 ? ? ? 
PRD_002272 H28 H28 H 0 0 N N N 192.028 155.150 206.526 -4.895 0.060  3.158  MYN 4 H21A polymer 1 1 74 ? ? ? 
PRD_002272 H29 H29 H 0 1 N N N 189.338 153.636 206.180 -5.202 2.885  4.305  MYN 4 H22  polymer 1 1 75 ? ? ? 
PRD_002272 H30 H30 H 0 0 N N N 190.965 152.879 206.101 -5.083 1.382  5.261  MYN 4 H22A polymer 1 1 76 ? ? ? 
PRD_002272 H31 H31 H 0 0 N N N 190.387 152.608 208.275 -2.771 1.804  5.018  MYN 4 HN23 polymer 1 1 77 ? ? ? 
PRD_002272 H32 H32 H 0 0 N N N 190.266 155.352 210.823 -0.896 2.528  3.751  MYN 4 HN26 polymer 1 1 78 ? ? ? 
PRD_002272 H33 H33 H 0 0 N N N 190.326 153.636 210.602 -1.001 2.631  2.077  MYN 4 HN2A polymer 1 1 79 ? ? ? 
PRD_002272 H34 H34 H 0 1 N N N 186.041 161.439 206.956 -0.758 4.477  -3.320 DPP 5 H    polymer 1 1 80 ? ? ? 
PRD_002272 H35 H35 H 0 1 N Y N 185.537 160.481 208.179 -2.127 3.964  -4.114 DPP 5 H2   polymer 1 1 81 ? ? ? 
PRD_002272 H36 H36 H 0 1 N N N 186.863 159.245 206.627 -1.601 3.618  -1.235 DPP 5 HA   polymer 1 1 82 ? ? ? 
PRD_002272 H37 H37 H 0 1 N N N 188.383 160.842 205.775 -4.031 3.853  -2.249 DPP 5 HB2  polymer 1 1 83 ? ? ? 
PRD_002272 H38 H38 H 0 1 N N N 188.736 161.512 207.404 -3.735 2.199  -2.839 DPP 5 HB3  polymer 1 1 84 ? ? ? 
PRD_002272 H39 H39 H 0 1 N N N 190.509 159.932 207.525 -3.210 2.692  0.024  DPP 5 HG2  polymer 1 1 85 ? ? ? 
PRD_002272 H40 H40 H 0 1 N N N 188.732 160.818 209.474 0.613  2.882  -2.717 ALA 6 H    polymer 1 1 86 ? ? ? 
PRD_002272 H41 H41 H 0 1 N N N 189.309 160.014 211.564 0.182  0.206  -3.816 ALA 6 HA   polymer 1 1 87 ? ? ? 
PRD_002272 H42 H42 H 0 1 N N N 188.566 157.838 212.389 2.774  1.624  -3.040 ALA 6 HB1  polymer 1 1 88 ? ? ? 
PRD_002272 H43 H43 H 0 1 N N N 187.177 158.790 211.765 2.652  0.131  -4.002 ALA 6 HB2  polymer 1 1 89 ? ? ? 
PRD_002272 H44 H44 H 0 1 N N N 187.862 157.452 210.782 2.023  1.663  -4.654 ALA 6 HB3  polymer 1 1 90 ? ? ? 
# 
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_002272 C1  O1  DOUB N N 1  
PRD_002272 C1  C2  SING N N 2  
PRD_002272 N1  C3  SING N N 3  
PRD_002272 N1  H1  SING N N 4  
PRD_002272 N1  H2  SING N N 5  
PRD_002272 C2  C3  SING N N 6  
PRD_002272 C2  H3  SING N N 7  
PRD_002272 C2  H4  SING N N 8  
PRD_002272 C3  C6  SING N N 9  
PRD_002272 C3  H5  SING N N 10 
PRD_002272 C4  C5  SING N N 11 
PRD_002272 C4  C6  SING N N 12 
PRD_002272 C4  H6  SING N N 13 
PRD_002272 C4  H7  SING N N 14 
PRD_002272 C5  N2  SING N N 15 
PRD_002272 C5  H8  SING N N 16 
PRD_002272 C5  H9  SING N N 17 
PRD_002272 C6  H10 SING N N 18 
PRD_002272 C6  H11 SING N N 19 
PRD_002272 N2  H12 SING N N 20 
PRD_002272 N2  H13 SING N N 21 
PRD_002272 N3  C7  SING N N 22 
PRD_002272 N3  H14 SING N N 23 
PRD_002272 C7  C8  SING N N 24 
PRD_002272 C7  C9  SING N N 25 
PRD_002272 C7  H15 SING N N 26 
PRD_002272 C8  O2  DOUB N N 27 
PRD_002272 C9  N4  SING N N 28 
PRD_002272 C9  H16 SING N N 29 
PRD_002272 C9  H17 SING N N 30 
PRD_002272 N4  H18 SING N N 31 
PRD_002272 C10 O3  DOUB N N 32 
PRD_002272 N5  C12 SING N N 33 
PRD_002272 N5  H19 SING N N 34 
PRD_002272 C11 O4  DOUB N N 35 
PRD_002272 N6  C11 SING N N 36 
PRD_002272 N6  C13 SING N N 37 
PRD_002272 N7  C11 SING N N 38 
PRD_002272 N7  H20 SING N N 39 
PRD_002272 N7  H21 SING N N 40 
PRD_002272 C12 C10 SING N N 41 
PRD_002272 C12 C13 DOUB N N 42 
PRD_002272 C13 H22 SING N N 43 
PRD_002272 N6  H23 SING N N 44 
PRD_002272 C14 N8  SING N N 45 
PRD_002272 C14 C15 SING N N 46 
PRD_002272 C14 H24 SING N N 47 
PRD_002272 N8  H25 SING N N 48 
PRD_002272 C15 O5  DOUB N N 49 
PRD_002272 C16 C14 SING N N 50 
PRD_002272 C16 N10 SING N N 51 
PRD_002272 C16 H26 SING N N 52 
PRD_002272 C17 C16 SING N N 53 
PRD_002272 C17 H27 SING N N 54 
PRD_002272 C17 H28 SING N N 55 
PRD_002272 C18 C17 SING N N 56 
PRD_002272 C18 N9  SING N N 57 
PRD_002272 C18 H29 SING N N 58 
PRD_002272 C18 H30 SING N N 59 
PRD_002272 N9  C19 SING N N 60 
PRD_002272 N9  H31 SING N N 61 
PRD_002272 C19 N11 SING N N 62 
PRD_002272 C19 N10 DOUB N N 63 
PRD_002272 N11 H32 SING N N 64 
PRD_002272 N11 H33 SING N N 65 
PRD_002272 N12 C20 SING N N 66 
PRD_002272 N12 H34 SING N N 67 
PRD_002272 N12 H35 SING N N 68 
PRD_002272 C20 C21 SING N N 69 
PRD_002272 C20 C22 SING N N 70 
PRD_002272 C20 H36 SING N N 71 
PRD_002272 C21 O6  DOUB N N 72 
PRD_002272 C22 N13 SING N N 73 
PRD_002272 C22 H37 SING N N 74 
PRD_002272 C22 H38 SING N N 75 
PRD_002272 N13 H39 SING N N 76 
PRD_002272 N14 C23 SING N N 77 
PRD_002272 N14 H40 SING N N 78 
PRD_002272 C23 C24 SING N N 79 
PRD_002272 C23 C25 SING N N 80 
PRD_002272 C23 H41 SING N N 81 
PRD_002272 C24 O7  DOUB N N 82 
PRD_002272 C25 H42 SING N N 83 
PRD_002272 C25 H43 SING N N 84 
PRD_002272 C25 H44 SING N N 85 
PRD_002272 C1  N4  SING N N 86 
PRD_002272 N3  C24 SING N N 87 
PRD_002272 C8  N5  SING N N 88 
PRD_002272 C10 N8  SING N N 89 
PRD_002272 C15 N13 SING N N 90 
PRD_002272 C21 N14 SING N N 91 
# 
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_002272 SMILES           ACDLabs              12.01 "C(=O)(CC(N)CCCN)NCC1NC(C(NC(C(N)CNC(C(NC(=O)/C(NC1=O)=C/NC(=O)N)C2N=C(NCC2)N)=O)=O)C)=O"                                                                                                                                                                                                                         
PRD_002272 InChI            InChI                1.06  "InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10-/t11-,12-,13-,14+,15-,18-/m0/s1" 
PRD_002272 InChIKey         InChI                1.06  FRXNXDHFQYZYNA-GOTGUIIGSA-N                                                                                                                                                                                                                                                                                       
PRD_002272 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)=C\NC(N)=O)[C@H]2CCNC(=N2)N"                                                                                                                                                                                               
PRD_002272 SMILES           CACTVS               3.385 "C[CH]1NC(=O)[CH](N)CNC(=O)[CH](NC(=O)C(NC(=O)[CH](CNC(=O)C[CH](N)CCCN)NC1=O)=CNC(N)=O)[CH]2CCNC(=N2)N"                                                                                                                                                                                                           
PRD_002272 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@H]2CCNC(=N2)N)CNC(=O)C[C@H](CCCN)N"                                                                                                                                                                                               
PRD_002272 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)NC(C(=O)NCC(C(=O)N1)N)C2CCNC(=N2)N)CNC(=O)CC(CCCN)N"                                                                                                                                                                                                                           
# 
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_002272 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3,6-diamino-N-({(2R,5R,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)hexanamide"                                        
PRD_002272 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-~{N}-[[(2~{S},5~{S},8~{Z},15~{S})-8-[(aminocarbonylamino)methylidene]-15-azanyl-11-[(4~{R})-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-yl]-2-methyl-3,6,9,12,16-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]-3,6-bis(azanyl)hexanamide" 
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