data_PRDCC_000465
# 
_chem_comp.id                                    PRD_000465 
_chem_comp.name                                  Argifin 
_chem_comp.formula                               "C29 H41 N9 O10" 
_chem_comp.formula_weight                        675.690 
_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_000465 C1  C1  C 0 1 N N N 11.407 1.514  11.558 -3.228 6.739  1.606  VR0 1 C1   polymer 1 1 1  ? ? ? 
PRD_000465 N1  N1  N 0 1 N N N 16.124 3.064  12.423 1.432  4.251  -1.166 VR0 1 NH2  polymer 1 1 2  ? ? ? 
PRD_000465 O1  O1  O 0 1 N N N 13.740 2.334  12.628 -1.444 4.719  1.493  VR0 1 O1   polymer 1 1 3  ? ? ? 
PRD_000465 O2  O2  O 0 1 N N N 23.418 3.854  11.100 -0.163 -2.840 1.817  VR0 1 O    polymer 1 1 4  ? ? ? 
PRD_000465 C2  C2  C 0 1 N N N 19.164 3.771  9.830  0.493  1.060  1.506  VR0 1 CG   polymer 1 1 5  ? ? ? 
PRD_000465 C3  C3  C 0 1 N N N 18.048 4.190  10.777 1.041  2.099  0.525  VR0 1 CD   polymer 1 1 6  ? ? ? 
PRD_000465 C4  C4  C 0 1 N N N 20.505 4.361  10.287 1.505  -0.076 1.665  VR0 1 CB   polymer 1 1 7  ? ? ? 
PRD_000465 N2  N2  N 0 1 N N N 12.559 1.980  10.756 -2.178 6.612  0.593  VR0 1 NH3  polymer 1 1 8  ? ? ? 
PRD_000465 N3  N3  N 0 1 N N N 16.753 3.688  10.283 0.132  3.246  0.469  VR0 1 NE   polymer 1 1 9  ? ? ? 
PRD_000465 N4  N4  N 0 1 N N N 14.668 2.791  10.625 -0.367 5.446  -0.308 VR0 1 NH1  polymer 1 1 10 ? ? ? 
PRD_000465 N5  N5  N 0 1 N N N 21.629 2.316  9.650  2.031  -2.045 3.056  VR0 1 N    polymer 1 1 11 ? ? ? 
PRD_000465 C5  C5  C 0 1 N N N 15.841 3.208  11.121 0.419  4.311  -0.350 VR0 1 CZ   polymer 1 1 12 ? ? ? 
PRD_000465 C6  C6  C 0 1 N N N 13.666 2.348  11.397 -1.334 5.562  0.624  VR0 1 C6   polymer 1 1 13 ? ? ? 
PRD_000465 C7  C7  C 0 1 N N N 22.999 4.301  10.026 -0.232 -1.715 2.273  VR0 1 C    polymer 1 1 14 ? ? ? 
PRD_000465 C8  C8  C 0 1 N N S 21.662 3.774  9.470  1.028  -1.036 2.756  VR0 1 CA   polymer 1 1 15 ? ? ? 
PRD_000465 C9  C9  C 0 1 N N N 24.931 5.709  9.899  -1.727 0.041  3.212  MEA 2 C1   polymer 1 1 16 ? ? ? 
PRD_000465 N6  N6  N 0 1 N N N 23.687 5.201  9.270  -1.424 -1.063 2.301  MEA 2 N    polymer 1 1 17 ? ? ? 
PRD_000465 C10 C10 C 0 1 N N S 23.210 5.673  7.938  -2.427 -1.533 1.314  MEA 2 CA   polymer 1 1 18 ? ? ? 
PRD_000465 C11 C11 C 0 1 N N N 24.264 5.358  6.842  -2.123 -0.886 -0.014 MEA 2 C    polymer 1 1 19 ? ? ? 
PRD_000465 O3  O3  O 0 1 N N N 24.776 6.265  6.180  -2.422 0.273  -0.215 MEA 2 O    polymer 1 1 20 ? ? ? 
PRD_000465 C12 C12 C 0 1 N N N 22.958 7.192  7.971  -3.826 -1.124 1.777  MEA 2 CB   polymer 1 1 21 ? ? ? 
PRD_000465 C13 C13 C 0 1 Y N N 21.838 7.573  8.938  -4.855 -1.714 0.848  MEA 2 CG   polymer 1 1 22 ? ? ? 
PRD_000465 C14 C14 C 0 1 Y N N 22.140 7.942  10.269 -5.452 -2.922 1.154  MEA 2 CD1  polymer 1 1 23 ? ? ? 
PRD_000465 C15 C15 C 0 1 Y N N 21.105 8.312  11.143 -6.396 -3.463 0.301  MEA 2 CE1  polymer 1 1 24 ? ? ? 
PRD_000465 C16 C16 C 0 1 Y N N 19.767 8.312  10.698 -6.743 -2.795 -0.858 MEA 2 CZ   polymer 1 1 25 ? ? ? 
PRD_000465 C17 C17 C 0 1 Y N N 19.466 7.943  9.374  -6.146 -1.586 -1.164 MEA 2 CE2  polymer 1 1 26 ? ? ? 
PRD_000465 C18 C18 C 0 1 Y N N 20.504 7.574  8.494  -5.206 -1.043 -0.309 MEA 2 CD2  polymer 1 1 27 ? ? ? 
PRD_000465 N7  N7  N 0 1 N N N 24.548 4.062  6.669  -1.504 -1.632 -0.980 IAS 3 N    polymer 1 1 28 ? ? ? 
PRD_000465 C19 C19 C 0 1 N N S 25.534 3.575  5.658  -1.262 -0.927 -2.262 IAS 3 CA   polymer 1 1 29 ? ? ? 
PRD_000465 C20 C20 C 0 1 N N N 25.109 3.947  4.231  -2.451 -1.111 -3.171 IAS 3 C    polymer 1 1 30 ? ? ? 
PRD_000465 O4  O4  O 0 1 N N N 23.885 4.003  3.994  -3.224 -2.020 -2.979 IAS 3 O    polymer 1 1 31 ? ? ? 
PRD_000465 C21 C21 C 0 1 N N N 25.665 2.054  5.757  -0.022 -1.530 -2.924 IAS 3 CB   polymer 1 1 32 ? ? ? 
PRD_000465 C22 C22 C 0 1 N N N 26.387 1.629  7.040  1.216  -0.810 -2.453 IAS 3 CG   polymer 1 1 33 ? ? ? 
PRD_000465 O5  O5  O 0 1 N N N 27.110 2.420  7.655  1.132  0.223  -1.826 IAS 3 OD1  polymer 1 1 34 ? ? ? 
PRD_000465 O6  O6  O 0 1 N N N 26.030 4.162  3.402  -2.651 -0.266 -4.195 IAS 3 OXT  polymer 1 1 35 ? ? ? 
PRD_000465 N8  N8  N 0 1 N N N 26.182 0.359  7.399  2.434  -1.357 -2.758 IAS 4 N    polymer 1 1 36 ? ? ? 
PRD_000465 C23 C23 C 0 1 N N S 26.798 -0.237 8.605  3.612  -0.604 -2.266 IAS 4 CA   polymer 1 1 37 ? ? ? 
PRD_000465 C24 C24 C 0 1 N N N 28.071 -1.002 8.214  4.470  -0.190 -3.436 IAS 4 C    polymer 1 1 38 ? ? ? 
PRD_000465 O7  O7  O 0 1 N N N 27.965 -1.873 7.324  4.365  -0.765 -4.494 IAS 4 O    polymer 1 1 39 ? ? ? 
PRD_000465 C25 C25 C 0 1 N N N 25.803 -1.185 9.280  4.421  -1.517 -1.342 IAS 4 CB   polymer 1 1 40 ? ? ? 
PRD_000465 C26 C26 C 0 1 N N N 24.559 -0.412 9.703  4.450  -0.933 0.048  IAS 4 CG   polymer 1 1 41 ? ? ? 
PRD_000465 O8  O8  O 0 1 N N N 24.600 0.396  10.639 4.621  0.255  0.215  IAS 4 OD1  polymer 1 1 42 ? ? ? 
PRD_000465 O9  O9  O 0 1 N N N 29.124 -0.690 8.814  5.348  0.816  -3.303 IAS 4 OXT  polymer 1 1 43 ? ? ? 
PRD_000465 N9  N9  N 0 1 N N N 23.468 -0.670 8.975  4.282  -1.780 1.110  DAL 5 N    polymer 1 1 44 ? ? ? 
PRD_000465 C27 C27 C 0 1 N N R 22.177 -0.001 9.225  4.299  -1.140 2.448  DAL 5 CA   polymer 1 1 45 ? ? ? 
PRD_000465 C28 C28 C 0 1 N N N 21.092 -0.633 8.340  5.706  -1.269 3.048  DAL 5 CB   polymer 1 1 46 ? ? ? 
PRD_000465 C29 C29 C 0 1 N N N 22.326 1.489  8.884  3.317  -1.855 3.329  DAL 5 C    polymer 1 1 47 ? ? ? 
PRD_000465 O10 O10 O 0 1 N N N 23.067 1.861  7.977  3.743  -2.302 4.394  DAL 5 O    polymer 1 1 48 ? ? ? 
PRD_000465 H1  H1  H 0 1 N N N 10.576 1.249  10.888 -3.886 5.871  1.557  VR0 1 H5   polymer 1 1 49 ? ? ? 
PRD_000465 H2  H2  H 0 1 N N N 11.702 0.631  12.144 -2.774 6.795  2.595  VR0 1 H4   polymer 1 1 50 ? ? ? 
PRD_000465 H3  H3  H 0 1 N N N 11.086 2.316  12.239 -3.806 7.643  1.419  VR0 1 H3   polymer 1 1 51 ? ? ? 
PRD_000465 H4  H4  H 0 0 N N N 15.375 2.629  12.923 1.592  4.972  -1.795 VR0 1 HH22 polymer 1 1 52 ? ? ? 
PRD_000465 H5  H5  H 0 1 N N N 19.236 2.673  9.819  0.320  1.530  2.474  VR0 1 HG2  polymer 1 1 53 ? ? ? 
PRD_000465 H6  H6  H 0 1 N N N 18.935 4.134  8.817  -0.446 0.659  1.123  VR0 1 HG3  polymer 1 1 54 ? ? ? 
PRD_000465 H7  H7  H 0 1 N N N 18.243 3.774  11.776 2.024  2.431  0.860  VR0 1 HD2  polymer 1 1 55 ? ? ? 
PRD_000465 H8  H8  H 0 1 N N N 18.014 5.288  10.837 1.126  1.653  -0.466 VR0 1 HD3  polymer 1 1 56 ? ? ? 
PRD_000465 H9  H9  H 0 1 N N N 20.484 5.452  10.151 1.597  -0.615 0.722  VR0 1 HB2  polymer 1 1 57 ? ? ? 
PRD_000465 H10 H10 H 0 1 N N N 20.659 4.127  11.351 2.475  0.337  1.943  VR0 1 HB3  polymer 1 1 58 ? ? ? 
PRD_000465 H11 H11 H 0 0 N N N 12.508 2.018  9.758  -2.089 7.285  -0.101 VR0 1 HH33 polymer 1 1 59 ? ? ? 
PRD_000465 H12 H12 H 0 1 N N N 16.558 3.709  9.302  -0.674 3.253  1.010  VR0 1 HE   polymer 1 1 60 ? ? ? 
PRD_000465 H13 H13 H 0 0 N N N 14.534 2.811  9.634  -0.224 6.159  -0.949 VR0 1 HH11 polymer 1 1 61 ? ? ? 
PRD_000465 H14 H14 H 0 1 N N N 21.059 1.934  10.378 1.719  -2.989 3.062  VR0 1 H    polymer 1 1 62 ? ? ? 
PRD_000465 H15 H15 H 0 1 N N N 21.558 4.047  8.410  0.814  -0.467 3.664  VR0 1 HA   polymer 1 1 63 ? ? ? 
PRD_000465 H16 H16 H 0 1 N N N 25.077 5.218  10.873 -0.833 0.299  3.780  MEA 2 HC1  polymer 1 1 64 ? ? ? 
PRD_000465 H17 H17 H 0 1 N N N 25.788 5.489  9.246  -2.056 0.906  2.638  MEA 2 HC2  polymer 1 1 65 ? ? ? 
PRD_000465 H18 H18 H 0 1 N N N 24.850 6.796  10.045 -2.518 -0.262 3.899  MEA 2 HC3  polymer 1 1 66 ? ? ? 
PRD_000465 H19 H19 H 0 1 N N N 22.270 5.162  7.682  -2.369 -2.615 1.220  MEA 2 HA   polymer 1 1 67 ? ? ? 
PRD_000465 H20 H20 H 0 1 N N N 23.883 7.697  8.285  -3.996 -1.493 2.789  MEA 2 HB1  polymer 1 1 68 ? ? ? 
PRD_000465 H21 H21 H 0 1 N N N 22.682 7.527  6.960  -3.908 -0.038 1.769  MEA 2 HB2  polymer 1 1 69 ? ? ? 
PRD_000465 H22 H22 H 0 1 N N N 23.164 7.939  10.613 -5.181 -3.444 2.060  MEA 2 HD1  polymer 1 1 70 ? ? ? 
PRD_000465 H23 H23 H 0 1 N N N 21.334 8.597  12.159 -6.862 -4.407 0.541  MEA 2 HE1  polymer 1 1 71 ? ? ? 
PRD_000465 H24 H24 H 0 1 N N N 18.973 8.595  11.373 -7.480 -3.217 -1.525 MEA 2 HZ   polymer 1 1 72 ? ? ? 
PRD_000465 H25 H25 H 0 1 N N N 18.441 7.942  9.032  -6.417 -1.064 -2.070 MEA 2 HE2  polymer 1 1 73 ? ? ? 
PRD_000465 H26 H26 H 0 1 N N N 20.274 7.292  7.477  -4.742 -0.097 -0.547 MEA 2 HD2  polymer 1 1 74 ? ? ? 
PRD_000465 H27 H27 H 0 1 N N N 24.079 3.390  7.242  -1.243 -2.557 -0.837 IAS 3 H    polymer 1 1 75 ? ? ? 
PRD_000465 H28 H28 H 0 1 N N N 26.515 4.028  5.862  -1.105 0.134  -2.079 IAS 3 HA   polymer 1 1 76 ? ? ? 
PRD_000465 H29 H29 H 0 1 N N N 24.659 1.608  5.750  0.053  -2.586 -2.664 IAS 3 HB2  polymer 1 1 77 ? ? ? 
PRD_000465 H30 H30 H 0 1 N N N 26.234 1.688  4.890  -0.106 -1.431 -4.008 IAS 3 HB3  polymer 1 1 78 ? ? ? 
PRD_000465 H31 H31 H 0 1 N N N 25.652 4.376  2.557  -3.427 -0.424 -4.750 IAS 3 HXT  polymer 1 1 79 ? ? ? 
PRD_000465 H32 H32 H 0 1 N N N 25.589 -0.211 6.831  2.519  -2.182 -3.264 IAS 4 H    polymer 1 1 80 ? ? ? 
PRD_000465 H33 H33 H 0 1 N N N 27.067 0.560  9.314  3.291  0.282  -1.721 IAS 4 HA   polymer 1 1 81 ? ? ? 
PRD_000465 H34 H34 H 0 1 N N N 25.517 -1.978 8.573  3.957  -2.503 -1.311 IAS 4 HB2  polymer 1 1 82 ? ? ? 
PRD_000465 H35 H35 H 0 1 N N N 26.272 -1.636 10.167 5.440  -1.606 -1.718 IAS 4 HB3  polymer 1 1 83 ? ? ? 
PRD_000465 H36 H36 H 0 1 N N N 29.843 -1.220 8.490  5.875  1.045  -4.081 IAS 4 HXT  polymer 1 1 84 ? ? ? 
PRD_000465 H37 H37 H 0 1 N N N 23.529 -1.340 8.235  4.161  -2.738 0.997  DAL 5 H    polymer 1 1 85 ? ? ? 
PRD_000465 H38 H38 H 0 1 N N N 21.893 -0.107 10.282 4.049  -0.085 2.368  DAL 5 HA   polymer 1 1 86 ? ? ? 
PRD_000465 H39 H39 H 0 1 N N N 20.129 -0.134 8.526  6.425  -0.775 2.395  DAL 5 HB1  polymer 1 1 87 ? ? ? 
PRD_000465 H40 H40 H 0 1 N N N 21.367 -0.515 7.282  5.726  -0.801 4.032  DAL 5 HB2  polymer 1 1 88 ? ? ? 
PRD_000465 H41 H41 H 0 1 N N N 21.002 -1.703 8.578  5.965  -2.324 3.141  DAL 5 HB3  polymer 1 1 89 ? ? ? 
# 
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_000465 C1  N2  SING N N 1  
PRD_000465 C1  H1  SING N N 2  
PRD_000465 C1  H2  SING N N 3  
PRD_000465 C1  H3  SING N N 4  
PRD_000465 N1  C5  DOUB N N 5  
PRD_000465 N1  H4  SING N N 6  
PRD_000465 O1  C6  DOUB N N 7  
PRD_000465 O2  C7  DOUB N N 8  
PRD_000465 C2  C3  SING N N 9  
PRD_000465 C2  C4  SING N N 10 
PRD_000465 C2  H5  SING N N 11 
PRD_000465 C2  H6  SING N N 12 
PRD_000465 C3  N3  SING N N 13 
PRD_000465 C3  H7  SING N N 14 
PRD_000465 C3  H8  SING N N 15 
PRD_000465 C4  C8  SING N N 16 
PRD_000465 C4  H9  SING N N 17 
PRD_000465 C4  H10 SING N N 18 
PRD_000465 N2  C6  SING N N 19 
PRD_000465 N2  H11 SING N N 20 
PRD_000465 N3  C5  SING N N 21 
PRD_000465 N3  H12 SING N N 22 
PRD_000465 N4  C5  SING N N 23 
PRD_000465 N4  C6  SING N N 24 
PRD_000465 N4  H13 SING N N 25 
PRD_000465 N5  C8  SING N N 26 
PRD_000465 N5  H14 SING N N 27 
PRD_000465 C7  C8  SING N N 28 
PRD_000465 C8  H15 SING N N 29 
PRD_000465 C9  N6  SING N N 30 
PRD_000465 C9  H16 SING N N 31 
PRD_000465 C9  H17 SING N N 32 
PRD_000465 C9  H18 SING N N 33 
PRD_000465 N6  C10 SING N N 34 
PRD_000465 C10 C11 SING N N 35 
PRD_000465 C10 C12 SING N N 36 
PRD_000465 C10 H19 SING N N 37 
PRD_000465 C11 O3  DOUB N N 38 
PRD_000465 C12 C13 SING N N 39 
PRD_000465 C12 H20 SING N N 40 
PRD_000465 C12 H21 SING N N 41 
PRD_000465 C13 C14 DOUB Y N 42 
PRD_000465 C13 C18 SING Y N 43 
PRD_000465 C14 C15 SING Y N 44 
PRD_000465 C14 H22 SING N N 45 
PRD_000465 C15 C16 DOUB Y N 46 
PRD_000465 C15 H23 SING N N 47 
PRD_000465 C16 C17 SING Y N 48 
PRD_000465 C16 H24 SING N N 49 
PRD_000465 C17 C18 DOUB Y N 50 
PRD_000465 C17 H25 SING N N 51 
PRD_000465 C18 H26 SING N N 52 
PRD_000465 N7  C19 SING N N 53 
PRD_000465 N7  H27 SING N N 54 
PRD_000465 C19 C20 SING N N 55 
PRD_000465 C19 C21 SING N N 56 
PRD_000465 C19 H28 SING N N 57 
PRD_000465 C20 O4  DOUB N N 58 
PRD_000465 C20 O6  SING N N 59 
PRD_000465 C21 C22 SING N N 60 
PRD_000465 C21 H29 SING N N 61 
PRD_000465 C21 H30 SING N N 62 
PRD_000465 C22 O5  DOUB N N 63 
PRD_000465 O6  H31 SING N N 64 
PRD_000465 N8  C23 SING N N 65 
PRD_000465 N8  H32 SING N N 66 
PRD_000465 C23 C24 SING N N 67 
PRD_000465 C23 C25 SING N N 68 
PRD_000465 C23 H33 SING N N 69 
PRD_000465 C24 O7  DOUB N N 70 
PRD_000465 C24 O9  SING N N 71 
PRD_000465 C25 C26 SING N N 72 
PRD_000465 C25 H34 SING N N 73 
PRD_000465 C25 H35 SING N N 74 
PRD_000465 C26 O8  DOUB N N 75 
PRD_000465 O9  H36 SING N N 76 
PRD_000465 N9  C27 SING N N 77 
PRD_000465 N9  H37 SING N N 78 
PRD_000465 C27 C28 SING N N 79 
PRD_000465 C27 C29 SING N N 80 
PRD_000465 C27 H38 SING N N 81 
PRD_000465 C28 H39 SING N N 82 
PRD_000465 C28 H40 SING N N 83 
PRD_000465 C28 H41 SING N N 84 
PRD_000465 C29 O10 DOUB N N 85 
PRD_000465 C7  N6  SING N N 86 
PRD_000465 C11 N7  SING N N 87 
PRD_000465 C22 N8  SING N N 88 
PRD_000465 C26 N9  SING N N 89 
PRD_000465 C29 N5  SING N N 90 
# 
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_000465 SMILES           ACDLabs              12.01 "O=C(O)C1NC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C1)C)CCCNC(=[N@H])NC(=O)NC)C)Cc2ccccc2)C(=O)O"                                                                                                                                                                                                              
PRD_000465 InChI            InChI                1.03  "InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18?,19-,20+/m1/s1" 
PRD_000465 InChIKey         InChI                1.03  UHBHXSDKGLPPGO-XAOHYQHJSA-N                                                                                                                                                                                                                                                                                  
PRD_000465 SMILES_CANONICAL CACTVS               3.370 "CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O"                                                                                                                                                                                              
PRD_000465 SMILES           CACTVS               3.370 "CNC(=O)NC(=N)NCCC[CH]1NC(=O)[CH](C)NC(=O)C[CH](NC(=O)C[CH](NC(=O)[CH](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O"                                                                                                                                                                                                     
PRD_000465 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/NCCC[C@H]1C(=O)N([C@H](C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N1)C)C(=O)O)C(=O)O)Cc2ccccc2)C)\NC(=O)NC"                                                                                                                                                                                     
PRD_000465 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)NC(CC(=O)N1)C(=O)O)C(=O)O)Cc2ccccc2)C)CCCNC(=N)NC(=O)NC"                                                                                                                                                                                                                  
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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_000465 "SYSTEMATIC NAME" ACDLabs              12.01 
;(2S,5S,8S,11R,15R)-8-benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid
;
PRD_000465 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,5S,8S,11S,15S)-2,7-dimethyl-5-[3-[[N-(methylcarbamoyl)carbamimidoyl]amino]propyl]-3,6,9,13,17-pentakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid" 
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