data_PRDCC_002290
# 
_chem_comp.id                                    PRD_002290 
_chem_comp.name                                  "4-[(3R,6S,9S,12S,15S,18S,21S,24R,27S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-(propan-2-yl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29-octacosahydro-1H-1,4,7,10,13,16,19,22,25,28-benzodecaazacyclohentriacontin-18-yl]butan-1-aminium" 
_chem_comp.formula                               "C69 H90 N13 O12" 
_chem_comp.formula_weight                        1293.533 
_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_002290 N1  N1  N 0 1 N N N 71.236 9.485  10.021 4.609   -2.838 1.258  DPN 1  N    polymer 1 1 1   ? ? ? 
PRD_002290 C1  C1  C 0 1 N N R 71.704 9.417  11.418 5.262   -1.898 0.330  DPN 1  CA   polymer 1 1 2   ? ? ? 
PRD_002290 C2  C2  C 0 1 N N N 71.041 8.339  12.300 6.023   -0.848 1.089  DPN 1  C    polymer 1 1 3   ? ? ? 
PRD_002290 O1  O1  O 0 1 N N N 71.524 8.062  13.392 6.946   -1.158 1.812  DPN 1  O    polymer 1 1 4   ? ? ? 
PRD_002290 C3  C3  C 0 1 N N N 73.234 9.284  11.456 6.230   -2.670 -0.570 DPN 1  CB   polymer 1 1 5   ? ? ? 
PRD_002290 C4  C4  C 0 1 Y N N 73.875 10.039 12.594 6.780   -1.745 -1.625 DPN 1  CG   polymer 1 1 6   ? ? ? 
PRD_002290 C5  C5  C 0 1 Y N N 74.348 9.359  13.731 7.994   -1.115 -1.426 DPN 1  CD1  polymer 1 1 7   ? ? ? 
PRD_002290 C6  C6  C 0 1 Y N N 73.998 11.443 12.538 6.074   -1.532 -2.794 DPN 1  CD2  polymer 1 1 8   ? ? ? 
PRD_002290 C7  C7  C 0 1 Y N N 74.937 10.068 14.809 8.500   -0.267 -2.393 DPN 1  CE1  polymer 1 1 9   ? ? ? 
PRD_002290 C8  C8  C 0 1 Y N N 74.585 12.163 13.610 6.580   -0.684 -3.761 DPN 1  CE2  polymer 1 1 10  ? ? ? 
PRD_002290 C9  C9  C 0 1 Y N N 75.052 11.473 14.747 7.791   -0.049 -3.560 DPN 1  CZ   polymer 1 1 11  ? ? ? 
PRD_002290 C10 C10 C 0 1 N N N 68.080 6.023  10.314 4.949   3.205  0.769  BE2 2  C    polymer 1 1 12  ? ? ? 
PRD_002290 O2  O2  O 0 1 N N N 69.004 6.391  9.612  4.215   2.387  0.249  BE2 2  O    polymer 1 1 13  ? ? ? 
PRD_002290 C11 C11 C 0 1 Y N N 68.093 6.052  11.824 6.224   2.780  1.375  BE2 2  C1   polymer 1 1 14  ? ? ? 
PRD_002290 C12 C12 C 0 1 Y N N 69.007 6.858  12.537 6.546   1.416  1.461  BE2 2  CA   polymer 1 1 15  ? ? ? 
PRD_002290 C13 C13 C 0 1 Y N N 68.982 6.822  13.943 7.751   1.028  2.026  BE2 2  C3   polymer 1 1 16  ? ? ? 
PRD_002290 N2  N2  N 0 1 N N N 69.909 7.752  11.831 5.660   0.457  0.952  BE2 2  N    polymer 1 1 17  ? ? ? 
PRD_002290 C14 C14 C 0 1 Y N N 68.091 6.007  14.629 8.635   1.982  2.492  BE2 2  C4   polymer 1 1 18  ? ? ? 
PRD_002290 C15 C15 C 0 1 Y N N 67.196 5.218  13.931 8.329   3.330  2.395  BE2 2  C5   polymer 1 1 19  ? ? ? 
PRD_002290 C16 C16 C 0 1 Y N N 67.188 5.239  12.543 7.132   3.735  1.843  BE2 2  C6   polymer 1 1 20  ? ? ? 
PRD_002290 N3  N3  N 0 1 N N N 66.947 5.566  9.757  4.598   4.519  0.796  PHE 3  N    polymer 1 1 21  ? ? ? 
PRD_002290 C17 C17 C 0 1 N N S 66.804 5.320  8.326  3.475   4.919  -0.072 PHE 3  CA   polymer 1 1 22  ? ? ? 
PRD_002290 C18 C18 C 0 1 N N N 66.539 6.640  7.626  2.252   5.194  0.763  PHE 3  C    polymer 1 1 23  ? ? ? 
PRD_002290 O3  O3  O 0 1 N N N 66.163 7.606  8.271  2.289   5.115  1.973  PHE 3  O    polymer 1 1 24  ? ? ? 
PRD_002290 C19 C19 C 0 1 N N N 65.649 4.341  8.068  3.172   3.792  -1.061 PHE 3  CB   polymer 1 1 25  ? ? ? 
PRD_002290 C20 C20 C 0 1 Y N N 64.318 4.816  8.599  4.315   3.656  -2.033 PHE 3  CG   polymer 1 1 26  ? ? ? 
PRD_002290 C21 C21 C 0 1 Y N N 63.503 5.673  7.833  5.343   2.769  -1.772 PHE 3  CD1  polymer 1 1 27  ? ? ? 
PRD_002290 C22 C22 C 0 1 Y N N 63.871 4.409  9.873  4.334   4.413  -3.189 PHE 3  CD2  polymer 1 1 28  ? ? ? 
PRD_002290 C23 C23 C 0 1 Y N N 62.260 6.130  8.334  6.392   2.643  -2.663 PHE 3  CE1  polymer 1 1 29  ? ? ? 
PRD_002290 C24 C24 C 0 1 Y N N 62.629 4.860  10.384 5.383   4.288  -4.081 PHE 3  CE2  polymer 1 1 30  ? ? ? 
PRD_002290 C25 C25 C 0 1 Y N N 61.826 5.728  9.614  6.413   3.405  -3.817 PHE 3  CZ   polymer 1 1 31  ? ? ? 
PRD_002290 N4  N4  N 0 1 N N N 66.787 6.597  6.315  1.098   5.537  0.114  DPN 4  N    polymer 1 1 32  ? ? ? 
PRD_002290 C26 C26 C 0 1 N N R 66.715 7.677  5.297  -0.079  5.790  0.976  DPN 4  CA   polymer 1 1 33  ? ? ? 
PRD_002290 C27 C27 C 0 1 N N N 65.746 7.196  4.221  -1.323  5.508  0.172  DPN 4  C    polymer 1 1 34  ? ? ? 
PRD_002290 O4  O4  O 0 1 N N N 64.702 6.623  4.518  -1.251  5.345  -1.027 DPN 4  O    polymer 1 1 35  ? ? ? 
PRD_002290 C28 C28 C 0 1 N N N 66.338 9.106  5.776  -0.033  4.867  2.196  DPN 4  CB   polymer 1 1 36  ? ? ? 
PRD_002290 C29 C29 C 0 1 Y N N 64.878 9.459  5.590  0.003   3.431  1.738  DPN 4  CG   polymer 1 1 37  ? ? ? 
PRD_002290 C30 C30 C 0 1 Y N N 63.913 9.112  6.556  1.208   2.757  1.672  DPN 4  CD1  polymer 1 1 38  ? ? ? 
PRD_002290 C31 C31 C 0 1 Y N N 64.464 10.160 4.438  -1.169  2.787  1.390  DPN 4  CD2  polymer 1 1 39  ? ? ? 
PRD_002290 C32 C32 C 0 1 Y N N 62.549 9.446  6.372  1.241   1.440  1.252  DPN 4  CE1  polymer 1 1 40  ? ? ? 
PRD_002290 C33 C33 C 0 1 Y N N 63.102 10.499 4.244  -1.136  1.471  0.970  DPN 4  CE2  polymer 1 1 41  ? ? ? 
PRD_002290 C34 C34 C 0 1 Y N N 62.145 10.141 5.214  0.069   0.798  0.899  DPN 4  CZ   polymer 1 1 42  ? ? ? 
PRD_002290 N5  N5  N 0 1 N N N 66.108 7.419  2.969  -2.525  5.439  0.799  ASN 5  N    polymer 1 1 43  ? ? ? 
PRD_002290 C35 C35 C 0 1 N N S 65.237 7.077  1.845  -3.695  5.137  -0.050 ASN 5  CA   polymer 1 1 44  ? ? ? 
PRD_002290 C36 C36 C 0 1 N N N 65.788 5.869  1.066  -4.541  4.097  0.632  ASN 5  C    polymer 1 1 45  ? ? ? 
PRD_002290 O5  O5  O 0 1 N N N 66.643 5.134  1.561  -4.617  4.070  1.842  ASN 5  O    polymer 1 1 46  ? ? ? 
PRD_002290 C37 C37 C 0 1 N N N 65.019 8.318  0.948  -3.221  4.604  -1.404 ASN 5  CB   polymer 1 1 47  ? ? ? 
PRD_002290 C38 C38 C 0 1 N N N 66.300 8.859  0.352  -4.415  4.323  -2.279 ASN 5  CG   polymer 1 1 48  ? ? ? 
PRD_002290 O6  O6  O 0 1 N N N 67.210 8.121  0.025  -5.518  4.696  -1.939 ASN 5  OD1  polymer 1 1 49  ? ? ? 
PRD_002290 N6  N6  N 0 1 N N N 66.366 10.153 0.201  -4.258  3.657  -3.440 ASN 5  ND2  polymer 1 1 50  ? ? ? 
PRD_002290 N7  N7  N 0 1 N N N 65.281 5.658  -0.144 -5.222  3.184  -0.118 LYS 6  N    polymer 1 1 51  ? ? ? 
PRD_002290 C39 C39 C 0 1 N N S 65.666 4.506  -0.970 -6.028  2.202  0.644  LYS 6  CA   polymer 1 1 52  ? ? ? 
PRD_002290 C40 C40 C 0 1 N N N 67.090 4.564  -1.527 -5.965  0.870  -0.056 LYS 6  C    polymer 1 1 53  ? ? ? 
PRD_002290 O7  O7  O 0 1 N N N 67.566 3.580  -2.071 -5.854  0.820  -1.263 LYS 6  O    polymer 1 1 54  ? ? ? 
PRD_002290 C41 C41 C 0 1 N N N 64.690 4.362  -2.145 -7.481  2.676  0.713  LYS 6  CB   polymer 1 1 55  ? ? ? 
PRD_002290 C42 C42 C 0 1 N N N 63.256 4.047  -1.717 -7.556  3.973  1.521  LYS 6  CG   polymer 1 1 56  ? ? ? 
PRD_002290 C43 C43 C 0 1 N N N 62.381 3.712  -2.925 -9.009  4.447  1.590  LYS 6  CD   polymer 1 1 57  ? ? ? 
PRD_002290 C44 C44 C 0 1 N N N 60.944 3.405  -2.494 -9.085  5.744  2.398  LYS 6  CE   polymer 1 1 58  ? ? ? 
PRD_002290 N8  N8  N 1 1 N N N 60.080 3.017  -3.668 -10.480 6.199  2.465  LYS 6  NZ   polymer 1 1 59  ? ? ? 
PRD_002290 N9  N9  N 0 1 N N N 67.753 5.704  -1.400 -6.032  -0.275 0.672  TYR 7  N    polymer 1 1 60  ? ? ? 
PRD_002290 C45 C45 C 0 1 N N S 69.103 5.876  -1.939 -5.972  -1.542 -0.085 TYR 7  CA   polymer 1 1 61  ? ? ? 
PRD_002290 C46 C46 C 0 1 N N N 70.145 6.031  -0.837 -5.265  -2.579 0.746  TYR 7  C    polymer 1 1 62  ? ? ? 
PRD_002290 O8  O8  O 0 1 N N N 71.251 5.516  -0.947 -5.216  -2.470 1.953  TYR 7  O    polymer 1 1 63  ? ? ? 
PRD_002290 C47 C47 C 0 1 N N N 69.146 7.112  -2.838 -5.205  -1.322 -1.390 TYR 7  CB   polymer 1 1 64  ? ? ? 
PRD_002290 C48 C48 C 0 1 Y N N 68.108 7.095  -3.938 -5.039  -2.639 -2.103 TYR 7  CG   polymer 1 1 65  ? ? ? 
PRD_002290 C49 C49 C 0 1 Y N N 68.246 6.235  -5.046 -6.144  -3.279 -2.635 TYR 7  CD1  polymer 1 1 66  ? ? ? 
PRD_002290 C50 C50 C 0 1 Y N N 66.981 7.944  -3.884 -3.783  -3.203 -2.230 TYR 7  CD2  polymer 1 1 67  ? ? ? 
PRD_002290 C51 C51 C 0 1 Y N N 67.278 6.225  -6.087 -5.995  -4.487 -3.290 TYR 7  CE1  polymer 1 1 68  ? ? ? 
PRD_002290 C52 C52 C 0 1 Y N N 66.013 7.939  -4.926 -3.629  -4.410 -2.884 TYR 7  CE2  polymer 1 1 69  ? ? ? 
PRD_002290 C53 C53 C 0 1 Y N N 66.177 7.080  -6.019 -4.736  -5.057 -3.413 TYR 7  CZ   polymer 1 1 70  ? ? ? 
PRD_002290 O9  O9  O 0 1 N N N 65.254 7.075  -7.032 -4.587  -6.245 -4.056 TYR 7  OH   polymer 1 1 71  ? ? ? 
PRD_002290 N10 N10 N 0 1 N N N 69.794 6.749  0.220  -4.678  -3.644 0.127  VAL 8  N    polymer 1 1 72  ? ? ? 
PRD_002290 C54 C54 C 0 1 N N S 70.726 7.001  1.319  -4.017  -4.620 1.023  VAL 8  CA   polymer 1 1 73  ? ? ? 
PRD_002290 C55 C55 C 0 1 N N N 70.066 6.767  2.684  -2.715  -5.054 0.402  VAL 8  C    polymer 1 1 74  ? ? ? 
PRD_002290 O10 O10 O 0 1 N N N 68.863 6.994  2.862  -2.563  -5.008 -0.800 VAL 8  O    polymer 1 1 75  ? ? ? 
PRD_002290 C56 C56 C 0 1 N N N 71.351 8.419  1.191  -4.924  -5.837 1.213  VAL 8  CB   polymer 1 1 76  ? ? ? 
PRD_002290 C57 C57 C 0 1 N N N 70.424 9.452  1.729  -6.251  -5.393 1.833  VAL 8  CG1  polymer 1 1 77  ? ? ? 
PRD_002290 C58 C58 C 0 1 N N N 72.717 8.493  1.891  -5.190  -6.491 -0.145 VAL 8  CG2  polymer 1 1 78  ? ? ? 
PRD_002290 N11 N11 N 0 1 N N N 70.886 6.296  3.624  -1.711  -5.498 1.206  ORN 9  N    polymer 1 1 79  ? ? ? 
PRD_002290 C59 C59 C 0 1 N N S 70.521 6.068  5.036  -0.465  -5.920 0.534  ORN 9  CA   polymer 1 1 80  ? ? ? 
PRD_002290 C60 C60 C 0 1 N N N 70.993 4.634  5.451  -0.434  -5.358 -0.889 ORN 9  CB   polymer 1 1 81  ? ? ? 
PRD_002290 C61 C61 C 0 1 N N N 69.921 3.542  5.161  -0.538  -3.833 -0.837 ORN 9  CG   polymer 1 1 82  ? ? ? 
PRD_002290 C62 C62 C 0 1 N N N 69.875 3.158  3.658  -0.402  -3.264 -2.250 ORN 9  CD   polymer 1 1 83  ? ? ? 
PRD_002290 N12 N12 N 0 1 N N N 69.172 1.870  3.437  -0.502  -1.799 -2.201 ORN 9  NE   polymer 1 1 84  ? ? ? 
PRD_002290 C63 C63 C 0 1 N N N 71.180 7.166  5.913  0.718   -5.402 1.306  ORN 9  C    polymer 1 1 85  ? ? ? 
PRD_002290 O11 O11 O 0 1 N N N 72.159 7.787  5.477  0.592   -5.055 2.461  ORN 9  O    polymer 1 1 86  ? ? ? 
PRD_002290 N13 N13 N 0 1 N N N 70.522 7.531  7.019  1.937   -5.318 0.703  LEU 10 N    polymer 1 1 87  ? ? ? 
PRD_002290 C64 C64 C 0 1 N N S 70.801 8.761  7.747  3.026   -4.744 1.530  LEU 10 CA   polymer 1 1 88  ? ? ? 
PRD_002290 C65 C65 C 0 1 N N N 71.306 8.473  9.163  3.778   -3.749 0.691  LEU 10 C    polymer 1 1 89  ? ? ? 
PRD_002290 O12 O12 O 0 1 N N N 71.750 7.371  9.450  3.641   -3.761 -0.514 LEU 10 O    polymer 1 1 90  ? ? ? 
PRD_002290 C66 C66 C 0 1 N N N 69.553 9.636  7.748  3.972   -5.858 1.982  LEU 10 CB   polymer 1 1 91  ? ? ? 
PRD_002290 C67 C67 C 0 1 N N N 69.859 11.051 7.241  3.224   -6.817 2.911  LEU 10 CG   polymer 1 1 92  ? ? ? 
PRD_002290 C68 C68 C 0 1 N N N 70.087 11.080 5.719  4.131   -7.997 3.264  LEU 10 CD1  polymer 1 1 93  ? ? ? 
PRD_002290 C69 C69 C 0 1 N N N 68.724 11.951 7.606  2.826   -6.079 4.191  LEU 10 CD2  polymer 1 1 94  ? ? ? 
PRD_002290 H1  H1  H 0 1 N N N 70.842 10.346 9.700  4.765   -2.809 2.215  DPN 1  H    polymer 1 1 95  ? ? ? 
PRD_002290 H2  H2  H 0 1 N N N 71.466 10.385 11.884 4.504   -1.417 -0.287 DPN 1  HA   polymer 1 1 96  ? ? ? 
PRD_002290 H3  H3  H 0 1 N N N 73.489 8.219  11.558 7.049   -3.065 0.031  DPN 1  HB2  polymer 1 1 97  ? ? ? 
PRD_002290 H4  H4  H 0 1 N N N 73.641 9.669  10.509 5.701   -3.494 -1.049 DPN 1  HB3  polymer 1 1 98  ? ? ? 
PRD_002290 H5  H5  H 0 1 N N N 74.262 8.284  13.784 8.548   -1.285 -0.514 DPN 1  HD1  polymer 1 1 99  ? ? ? 
PRD_002290 H6  H6  H 0 1 N N N 73.641 11.976 11.669 5.128   -2.029 -2.951 DPN 1  HD2  polymer 1 1 100 ? ? ? 
PRD_002290 H7  H7  H 0 1 N N N 75.297 9.533  15.676 9.448   0.227  -2.237 DPN 1  HE1  polymer 1 1 101 ? ? ? 
PRD_002290 H8  H8  H 0 1 N N N 74.674 13.238 13.555 6.028   -0.518 -4.675 DPN 1  HE2  polymer 1 1 102 ? ? ? 
PRD_002290 H9  H9  H 0 1 N N N 75.496 12.017 15.567 8.185   0.613  -4.316 DPN 1  HZ   polymer 1 1 103 ? ? ? 
PRD_002290 H10 H10 H 0 1 N N N 69.670 7.441  14.500 7.998   -0.020 2.101  BE2 2  H3   polymer 1 1 104 ? ? ? 
PRD_002290 H11 H11 H 0 0 N N N 69.667 7.961  10.884 4.828   0.711  0.522  BE2 2  H    polymer 1 1 105 ? ? ? 
PRD_002290 H12 H12 H 0 1 N N N 68.097 5.990  15.709 9.570   1.675  2.935  BE2 2  H4   polymer 1 1 106 ? ? ? 
PRD_002290 H13 H13 H 0 1 N N N 66.503 4.585  14.465 9.031   4.068  2.753  BE2 2  H5   polymer 1 1 107 ? ? ? 
PRD_002290 H14 H14 H 0 1 N N N 66.480 4.626  12.005 6.897   4.786  1.772  BE2 2  H6   polymer 1 1 108 ? ? ? 
PRD_002290 H15 H15 H 0 1 N N N 66.163 5.386  10.352 5.063   5.160  1.357  PHE 3  H    polymer 1 1 109 ? ? ? 
PRD_002290 H16 H16 H 0 1 N N N 67.732 4.884  7.929  3.747   5.819  -0.623 PHE 3  HA   polymer 1 1 110 ? ? ? 
PRD_002290 H17 H17 H 0 1 N N N 65.556 4.192  6.982  3.043   2.856  -0.518 PHE 3  HB2  polymer 1 1 111 ? ? ? 
PRD_002290 H18 H18 H 0 1 N N N 65.893 3.383  8.550  2.257   4.024  -1.607 PHE 3  HB3  polymer 1 1 112 ? ? ? 
PRD_002290 H19 H19 H 0 1 N N N 63.830 5.985  6.852  5.326   2.174  -0.871 PHE 3  HD1  polymer 1 1 113 ? ? ? 
PRD_002290 H20 H20 H 0 1 N N N 64.483 3.746  10.466 3.529   5.103  -3.396 PHE 3  HD2  polymer 1 1 114 ? ? ? 
PRD_002290 H21 H21 H 0 1 N N N 61.645 6.786  7.736  7.195   1.951  -2.458 PHE 3  HE1  polymer 1 1 115 ? ? ? 
PRD_002290 H22 H22 H 0 1 N N N 62.297 4.540  11.361 5.397   4.880  -4.984 PHE 3  HE2  polymer 1 1 116 ? ? ? 
PRD_002290 H23 H23 H 0 1 N N N 60.883 6.083  10.003 7.233   3.307  -4.513 PHE 3  HZ   polymer 1 1 117 ? ? ? 
PRD_002290 H24 H24 H 0 1 N N N 67.063 5.702  5.965  1.053   5.610  -0.853 DPN 4  H    polymer 1 1 118 ? ? ? 
PRD_002290 H25 H25 H 0 1 N N N 67.706 7.753  4.826  -0.079  6.830  1.302  DPN 4  HA   polymer 1 1 119 ? ? ? 
PRD_002290 H26 H26 H 0 1 N N N 66.578 9.185  6.847  0.860   5.084  2.782  DPN 4  HB2  polymer 1 1 120 ? ? ? 
PRD_002290 H27 H27 H 0 1 N N N 66.943 9.830  5.210  -0.919  5.031  2.809  DPN 4  HB3  polymer 1 1 121 ? ? ? 
PRD_002290 H28 H28 H 0 1 N N N 64.217 8.585  7.448  2.124   3.259  1.948  DPN 4  HD1  polymer 1 1 122 ? ? ? 
PRD_002290 H29 H29 H 0 1 N N N 65.195 10.442 3.694  -2.111  3.313  1.446  DPN 4  HD2  polymer 1 1 123 ? ? ? 
PRD_002290 H30 H30 H 0 1 N N N 61.819 9.169  7.118  2.182   0.914  1.200  DPN 4  HE1  polymer 1 1 124 ? ? ? 
PRD_002290 H31 H31 H 0 1 N N N 62.798 11.031 3.354  -2.053  0.967  0.699  DPN 4  HE2  polymer 1 1 125 ? ? ? 
PRD_002290 H32 H32 H 0 1 N N N 61.106 10.398 5.071  0.095   -0.231 0.571  DPN 4  HZ   polymer 1 1 126 ? ? ? 
PRD_002290 H33 H33 H 0 1 N N N 67.000 7.832  2.786  -2.612  5.582  1.755  ASN 5  H    polymer 1 1 127 ? ? ? 
PRD_002290 H34 H34 H 0 1 N N N 64.254 6.788  2.246  -4.282  6.044  -0.199 ASN 5  HA   polymer 1 1 128 ? ? ? 
PRD_002290 H35 H35 H 0 1 N N N 64.342 8.040  0.127  -2.585  5.348  -1.885 ASN 5  HB2  polymer 1 1 129 ? ? ? 
PRD_002290 H36 H36 H 0 1 N N N 64.555 9.110  1.554  -2.655  3.684  -1.254 ASN 5  HB3  polymer 1 1 130 ? ? ? 
PRD_002290 H37 H37 H 0 0 N N N 67.185 10.569 -0.195 -3.375  3.359  -3.712 ASN 5  HD21 polymer 1 1 131 ? ? ? 
PRD_002290 H38 H38 H 0 0 N N N 65.598 10.729 0.481  -5.026  3.476  -4.004 ASN 5  HD22 polymer 1 1 132 ? ? ? 
PRD_002290 H39 H39 H 0 1 N N N 64.612 6.308  -0.506 -5.181  3.178  -1.087 LYS 6  H    polymer 1 1 133 ? ? ? 
PRD_002290 H40 H40 H 0 1 N N N 65.585 3.596  -0.357 -5.626  2.104  1.652  LYS 6  HA   polymer 1 1 134 ? ? ? 
PRD_002290 H41 H41 H 0 1 N N N 64.685 5.306  -2.710 -7.854  2.853  -0.296 LYS 6  HB2  polymer 1 1 135 ? ? ? 
PRD_002290 H42 H42 H 0 1 N N N 65.045 3.548  -2.794 -8.090  1.911  1.196  LYS 6  HB3  polymer 1 1 136 ? ? ? 
PRD_002290 H43 H43 H 0 1 N N N 63.267 3.187  -1.032 -7.183  3.795  2.529  LYS 6  HG2  polymer 1 1 137 ? ? ? 
PRD_002290 H44 H44 H 0 1 N N N 62.835 4.922  -1.200 -6.947  4.738  1.038  LYS 6  HG3  polymer 1 1 138 ? ? ? 
PRD_002290 H45 H45 H 0 1 N N N 62.374 4.570  -3.613 -9.382  4.625  0.582  LYS 6  HD2  polymer 1 1 139 ? ? ? 
PRD_002290 H46 H46 H 0 1 N N N 62.798 2.833  -3.438 -9.618  3.682  2.073  LYS 6  HD3  polymer 1 1 140 ? ? ? 
PRD_002290 H47 H47 H 0 1 N N N 60.958 2.575  -1.772 -8.712  5.567  3.407  LYS 6  HE2  polymer 1 1 141 ? ? ? 
PRD_002290 H48 H48 H 0 1 N N N 60.516 4.299  -2.017 -8.476  6.509  1.915  LYS 6  HE3  polymer 1 1 142 ? ? ? 
PRD_002290 H49 H49 H 0 1 N N N 59.152 2.824  -3.350 -10.825 6.364  1.531  LYS 6  HZ1  polymer 1 1 143 ? ? ? 
PRD_002290 H50 H50 H 0 1 N N N 60.057 3.768  -4.328 -11.043 5.491  2.912  LYS 6  HZ2  polymer 1 1 144 ? ? ? 
PRD_002290 H51 H51 H 0 1 N N N 60.459 2.201  -4.105 -10.529 7.055  2.997  LYS 6  HZ3  polymer 1 1 145 ? ? ? 
PRD_002290 H52 H52 H 0 1 N N N 67.319 6.468  -0.923 -6.114  -0.261 1.639  TYR 7  H    polymer 1 1 146 ? ? ? 
PRD_002290 H53 H53 H 0 1 N N N 69.366 4.997  -2.545 -6.983  -1.881 -0.308 TYR 7  HA   polymer 1 1 147 ? ? ? 
PRD_002290 H54 H54 H 0 1 N N N 68.978 8.002  -2.214 -5.759  -0.632 -2.026 TYR 7  HB2  polymer 1 1 148 ? ? ? 
PRD_002290 H55 H55 H 0 1 N N N 70.142 7.172  -3.300 -4.223  -0.903 -1.168 TYR 7  HB3  polymer 1 1 149 ? ? ? 
PRD_002290 H56 H56 H 0 1 N N N 69.099 5.575  -5.105 -7.123  -2.835 -2.539 TYR 7  HD1  polymer 1 1 150 ? ? ? 
PRD_002290 H57 H57 H 0 1 N N N 66.852 8.606  -3.040 -2.922  -2.699 -1.817 TYR 7  HD2  polymer 1 1 151 ? ? ? 
PRD_002290 H58 H58 H 0 1 N N N 67.394 5.558  -6.928 -6.858  -4.986 -3.705 TYR 7  HE1  polymer 1 1 152 ? ? ? 
PRD_002290 H59 H59 H 0 1 N N N 65.156 8.594  -4.874 -2.647  -4.849 -2.983 TYR 7  HE2  polymer 1 1 153 ? ? ? 
PRD_002290 H60 H60 H 0 1 N N N 64.570 7.706  -6.841 -4.425  -6.161 -5.006 TYR 7  HH   polymer 1 1 154 ? ? ? 
PRD_002290 H61 H61 H 0 1 N N N 68.870 7.128  0.268  -4.693  -3.754 -0.837 VAL 8  H    polymer 1 1 155 ? ? ? 
PRD_002290 H62 H62 H 0 1 N N N 71.553 6.280  1.233  -3.823  -4.154 1.989  VAL 8  HA   polymer 1 1 156 ? ? ? 
PRD_002290 H63 H63 H 0 1 N N N 71.510 8.618  0.121  -4.437  -6.555 1.872  VAL 8  HB   polymer 1 1 157 ? ? ? 
PRD_002290 H64 H64 H 0 0 N N N 70.884 10.446 1.629  -6.738  -4.675 1.173  VAL 8  HG11 polymer 1 1 158 ? ? ? 
PRD_002290 H65 H65 H 0 0 N N N 69.480 9.427  1.165  -6.897  -6.260 1.968  VAL 8  HG12 polymer 1 1 159 ? ? ? 
PRD_002290 H66 H66 H 0 0 N N N 70.222 9.246  2.791  -6.061  -4.927 2.800  VAL 8  HG13 polymer 1 1 160 ? ? ? 
PRD_002290 H67 H67 H 0 0 N N N 73.131 9.506  1.782  -4.246  -6.808 -0.587 VAL 8  HG21 polymer 1 1 161 ? ? ? 
PRD_002290 H68 H68 H 0 0 N N N 72.595 8.260  2.959  -5.837  -7.358 -0.010 VAL 8  HG22 polymer 1 1 162 ? ? ? 
PRD_002290 H69 H69 H 0 0 N N N 73.403 7.766  1.433  -5.678  -5.773 -0.804 VAL 8  HG23 polymer 1 1 163 ? ? ? 
PRD_002290 H70 H70 H 0 1 N N N 71.823 6.080  3.351  -1.808  -5.535 2.170  ORN 9  H    polymer 1 1 164 ? ? ? 
PRD_002290 H71 H71 H 0 1 N N N 69.429 6.127  5.154  -0.421  -7.009 0.498  ORN 9  HA   polymer 1 1 165 ? ? ? 
PRD_002290 H72 H72 H 0 1 N N N 71.907 4.388  4.890  0.501   -5.643 -1.371 ORN 9  HB2  polymer 1 1 166 ? ? ? 
PRD_002290 H73 H73 H 0 1 N N N 71.213 4.634  6.529  -1.273  -5.760 -1.457 ORN 9  HB3  polymer 1 1 167 ? ? ? 
PRD_002290 H74 H74 H 0 1 N N N 70.160 2.644  5.750  -1.505  -3.548 -0.422 ORN 9  HG2  polymer 1 1 168 ? ? ? 
PRD_002290 H75 H75 H 0 1 N N N 68.934 3.925  5.460  0.258   -3.435 -0.207 ORN 9  HG3  polymer 1 1 169 ? ? ? 
PRD_002290 H76 H76 H 0 1 N N N 69.349 3.950  3.105  0.565   -3.548 -2.665 ORN 9  HD2  polymer 1 1 170 ? ? ? 
PRD_002290 H77 H77 H 0 1 N N N 70.905 3.070  3.282  -1.199  -3.661 -2.880 ORN 9  HD3  polymer 1 1 171 ? ? ? 
PRD_002290 H78 H78 H 0 1 N N N 69.163 1.658  2.460  0.185   -1.411 -1.572 ORN 9  HE1  polymer 1 1 172 ? ? ? 
PRD_002290 H79 H79 H 0 1 N Y N 69.647 1.142  3.932  -0.415  -1.399 -3.123 ORN 9  HE2  polymer 1 1 173 ? ? ? 
PRD_002290 H80 H80 H 0 1 N N N 69.802 6.929  7.363  2.083   -5.615 -0.209 LEU 10 H    polymer 1 1 174 ? ? ? 
PRD_002290 H81 H81 H 0 1 N N N 71.593 9.309  7.216  2.602   -4.245 2.401  LEU 10 HA   polymer 1 1 175 ? ? ? 
PRD_002290 H82 H82 H 0 1 N N N 68.795 9.178  7.095  4.333   -6.405 1.111  LEU 10 HB2  polymer 1 1 176 ? ? ? 
PRD_002290 H83 H83 H 0 1 N N N 69.162 9.701  8.774  4.818   -5.423 2.514  LEU 10 HB3  polymer 1 1 177 ? ? ? 
PRD_002290 H84 H84 H 0 1 N N N 70.774 11.409 7.736  2.329   -7.184 2.410  LEU 10 HG   polymer 1 1 178 ? ? ? 
PRD_002290 H85 H85 H 0 0 N N N 70.303 12.110 5.400  5.027   -7.629 3.766  LEU 10 HD11 polymer 1 1 179 ? ? ? 
PRD_002290 H86 H86 H 0 0 N N N 70.938 10.431 5.463  3.599   -8.680 3.926  LEU 10 HD12 polymer 1 1 180 ? ? ? 
PRD_002290 H87 H87 H 0 0 N N N 69.183 10.719 5.206  4.415   -8.522 2.352  LEU 10 HD13 polymer 1 1 181 ? ? ? 
PRD_002290 H88 H88 H 0 0 N N N 68.933 12.970 7.247  2.293   -6.762 4.853  LEU 10 HD21 polymer 1 1 182 ? ? ? 
PRD_002290 H89 H89 H 0 0 N N N 67.799 11.581 7.141  3.721   -5.712 4.693  LEU 10 HD22 polymer 1 1 183 ? ? ? 
PRD_002290 H90 H90 H 0 0 N N N 68.604 11.965 8.699  2.179   -5.238 3.940  LEU 10 HD23 polymer 1 1 184 ? ? ? 
# 
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_002290 N1  C1  SING N N 1   
PRD_002290 N1  H1  SING N N 2   
PRD_002290 C1  C2  SING N N 3   
PRD_002290 C1  C3  SING N N 4   
PRD_002290 C1  H2  SING N N 5   
PRD_002290 C2  O1  DOUB N N 6   
PRD_002290 C3  C4  SING N N 7   
PRD_002290 C3  H3  SING N N 8   
PRD_002290 C3  H4  SING N N 9   
PRD_002290 C4  C5  DOUB Y N 10  
PRD_002290 C4  C6  SING Y N 11  
PRD_002290 C5  C7  SING Y N 12  
PRD_002290 C5  H5  SING N N 13  
PRD_002290 C6  C8  DOUB Y N 14  
PRD_002290 C6  H6  SING N N 15  
PRD_002290 C7  C9  DOUB Y N 16  
PRD_002290 C7  H7  SING N N 17  
PRD_002290 C8  C9  SING Y N 18  
PRD_002290 C8  H8  SING N N 19  
PRD_002290 C9  H9  SING N N 20  
PRD_002290 C10 O2  DOUB N N 21  
PRD_002290 C10 C11 SING N N 22  
PRD_002290 C11 C12 DOUB Y N 23  
PRD_002290 C11 C16 SING Y N 24  
PRD_002290 C12 C13 SING Y N 25  
PRD_002290 C12 N2  SING N N 26  
PRD_002290 C13 C14 DOUB Y N 27  
PRD_002290 C13 H10 SING N N 28  
PRD_002290 N2  H11 SING N N 29  
PRD_002290 C14 C15 SING Y N 30  
PRD_002290 C14 H12 SING N N 31  
PRD_002290 C15 C16 DOUB Y N 32  
PRD_002290 C15 H13 SING N N 33  
PRD_002290 C16 H14 SING N N 34  
PRD_002290 N3  C17 SING N N 35  
PRD_002290 N3  H15 SING N N 36  
PRD_002290 C17 C18 SING N N 37  
PRD_002290 C17 C19 SING N N 38  
PRD_002290 C17 H16 SING N N 39  
PRD_002290 C18 O3  DOUB N N 40  
PRD_002290 C19 C20 SING N N 41  
PRD_002290 C19 H17 SING N N 42  
PRD_002290 C19 H18 SING N N 43  
PRD_002290 C20 C21 DOUB Y N 44  
PRD_002290 C20 C22 SING Y N 45  
PRD_002290 C21 C23 SING Y N 46  
PRD_002290 C21 H19 SING N N 47  
PRD_002290 C22 C24 DOUB Y N 48  
PRD_002290 C22 H20 SING N N 49  
PRD_002290 C23 C25 DOUB Y N 50  
PRD_002290 C23 H21 SING N N 51  
PRD_002290 C24 C25 SING Y N 52  
PRD_002290 C24 H22 SING N N 53  
PRD_002290 C25 H23 SING N N 54  
PRD_002290 N4  C26 SING N N 55  
PRD_002290 N4  H24 SING N N 56  
PRD_002290 C26 C27 SING N N 57  
PRD_002290 C26 C28 SING N N 58  
PRD_002290 C26 H25 SING N N 59  
PRD_002290 C27 O4  DOUB N N 60  
PRD_002290 C28 C29 SING N N 61  
PRD_002290 C28 H26 SING N N 62  
PRD_002290 C28 H27 SING N N 63  
PRD_002290 C29 C30 DOUB Y N 64  
PRD_002290 C29 C31 SING Y N 65  
PRD_002290 C30 C32 SING Y N 66  
PRD_002290 C30 H28 SING N N 67  
PRD_002290 C31 C33 DOUB Y N 68  
PRD_002290 C31 H29 SING N N 69  
PRD_002290 C32 C34 DOUB Y N 70  
PRD_002290 C32 H30 SING N N 71  
PRD_002290 C33 C34 SING Y N 72  
PRD_002290 C33 H31 SING N N 73  
PRD_002290 C34 H32 SING N N 74  
PRD_002290 N5  C35 SING N N 75  
PRD_002290 N5  H33 SING N N 76  
PRD_002290 C35 C36 SING N N 77  
PRD_002290 C35 C37 SING N N 78  
PRD_002290 C35 H34 SING N N 79  
PRD_002290 C36 O5  DOUB N N 80  
PRD_002290 C37 C38 SING N N 81  
PRD_002290 C37 H35 SING N N 82  
PRD_002290 C37 H36 SING N N 83  
PRD_002290 C38 O6  DOUB N N 84  
PRD_002290 C38 N6  SING N N 85  
PRD_002290 N6  H37 SING N N 86  
PRD_002290 N6  H38 SING N N 87  
PRD_002290 N7  C39 SING N N 88  
PRD_002290 N7  H39 SING N N 89  
PRD_002290 C39 C40 SING N N 90  
PRD_002290 C39 C41 SING N N 91  
PRD_002290 C39 H40 SING N N 92  
PRD_002290 C40 O7  DOUB N N 93  
PRD_002290 C41 C42 SING N N 94  
PRD_002290 C41 H41 SING N N 95  
PRD_002290 C41 H42 SING N N 96  
PRD_002290 C42 C43 SING N N 97  
PRD_002290 C42 H43 SING N N 98  
PRD_002290 C42 H44 SING N N 99  
PRD_002290 C43 C44 SING N N 100 
PRD_002290 C43 H45 SING N N 101 
PRD_002290 C43 H46 SING N N 102 
PRD_002290 C44 N8  SING N N 103 
PRD_002290 C44 H47 SING N N 104 
PRD_002290 C44 H48 SING N N 105 
PRD_002290 N8  H49 SING N N 106 
PRD_002290 N8  H50 SING N N 107 
PRD_002290 N8  H51 SING N N 108 
PRD_002290 N9  C45 SING N N 109 
PRD_002290 N9  H52 SING N N 110 
PRD_002290 C45 C46 SING N N 111 
PRD_002290 C45 C47 SING N N 112 
PRD_002290 C45 H53 SING N N 113 
PRD_002290 C46 O8  DOUB N N 114 
PRD_002290 C47 C48 SING N N 115 
PRD_002290 C47 H54 SING N N 116 
PRD_002290 C47 H55 SING N N 117 
PRD_002290 C48 C49 DOUB Y N 118 
PRD_002290 C48 C50 SING Y N 119 
PRD_002290 C49 C51 SING Y N 120 
PRD_002290 C49 H56 SING N N 121 
PRD_002290 C50 C52 DOUB Y N 122 
PRD_002290 C50 H57 SING N N 123 
PRD_002290 C51 C53 DOUB Y N 124 
PRD_002290 C51 H58 SING N N 125 
PRD_002290 C52 C53 SING Y N 126 
PRD_002290 C52 H59 SING N N 127 
PRD_002290 C53 O9  SING N N 128 
PRD_002290 O9  H60 SING N N 129 
PRD_002290 N10 C54 SING N N 130 
PRD_002290 N10 H61 SING N N 131 
PRD_002290 C54 C55 SING N N 132 
PRD_002290 C54 C56 SING N N 133 
PRD_002290 C54 H62 SING N N 134 
PRD_002290 C55 O10 DOUB N N 135 
PRD_002290 C56 C57 SING N N 136 
PRD_002290 C56 C58 SING N N 137 
PRD_002290 C56 H63 SING N N 138 
PRD_002290 C57 H64 SING N N 139 
PRD_002290 C57 H65 SING N N 140 
PRD_002290 C57 H66 SING N N 141 
PRD_002290 C58 H67 SING N N 142 
PRD_002290 C58 H68 SING N N 143 
PRD_002290 C58 H69 SING N N 144 
PRD_002290 N11 C59 SING N N 145 
PRD_002290 N11 H70 SING N N 146 
PRD_002290 C59 C60 SING N N 147 
PRD_002290 C59 C63 SING N N 148 
PRD_002290 C59 H71 SING N N 149 
PRD_002290 C60 C61 SING N N 150 
PRD_002290 C60 H72 SING N N 151 
PRD_002290 C60 H73 SING N N 152 
PRD_002290 C61 C62 SING N N 153 
PRD_002290 C61 H74 SING N N 154 
PRD_002290 C61 H75 SING N N 155 
PRD_002290 C62 N12 SING N N 156 
PRD_002290 C62 H76 SING N N 157 
PRD_002290 C62 H77 SING N N 158 
PRD_002290 N12 H78 SING N N 159 
PRD_002290 N12 H79 SING N N 160 
PRD_002290 C63 O11 DOUB N N 161 
PRD_002290 N13 C64 SING N N 162 
PRD_002290 N13 H80 SING N N 163 
PRD_002290 C64 C65 SING N N 164 
PRD_002290 C64 C66 SING N N 165 
PRD_002290 C64 H81 SING N N 166 
PRD_002290 C65 O12 DOUB N N 167 
PRD_002290 C66 C67 SING N N 168 
PRD_002290 C66 H82 SING N N 169 
PRD_002290 C66 H83 SING N N 170 
PRD_002290 C67 C68 SING N N 171 
PRD_002290 C67 C69 SING N N 172 
PRD_002290 C67 H84 SING N N 173 
PRD_002290 C68 H85 SING N N 174 
PRD_002290 C68 H86 SING N N 175 
PRD_002290 C68 H87 SING N N 176 
PRD_002290 C69 H88 SING N N 177 
PRD_002290 C69 H89 SING N N 178 
PRD_002290 C69 H90 SING N N 179 
PRD_002290 N1  C65 SING N N 180 
PRD_002290 C2  N2  SING N N 181 
PRD_002290 C10 N3  SING N N 182 
PRD_002290 C18 N4  SING N N 183 
PRD_002290 C27 N5  SING N N 184 
PRD_002290 C36 N7  SING N N 185 
PRD_002290 C40 N9  SING N N 186 
PRD_002290 C46 N10 SING N N 187 
PRD_002290 C55 N11 SING N N 188 
PRD_002290 C63 N13 SING N N 189 
# 
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_002290 SMILES           ACDLabs              12.01 "N1C(C(=O)Nc5c(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCN)C(=O)NC(C1=O)CC(C)C)C(C)C)Cc2ccc(cc2)O)CCCC[NH3+])CC(=O)N)Cc3ccccc3)Cc4ccccc4)cccc5)Cc6ccccc6"                                                                                                                                                                                                                                                                                                                                                                           
PRD_002290 InChI            InChI                1.06  "InChI=1S/C69H89N13O12/c1-41(2)35-52-63(88)79-54(37-44-21-10-6-11-22-44)64(89)73-49-26-15-14-25-48(49)60(85)76-53(36-43-19-8-5-9-20-43)65(90)80-55(38-45-23-12-7-13-24-45)66(91)81-57(40-58(72)84)67(92)74-50(27-16-17-33-70)61(86)78-56(39-46-29-31-47(83)32-30-46)68(93)82-59(42(3)4)69(94)75-51(28-18-34-71)62(87)77-52/h5-15,19-26,29-32,41-42,50-57,59,83H,16-18,27-28,33-40,70-71H2,1-4H3,(H2,72,84)(H,73,89)(H,74,92)(H,75,94)(H,76,85)(H,77,87)(H,78,86)(H,79,88)(H,80,90)(H,81,91)(H,82,93)/p+1/t50-,51-,52-,53-,54+,55+,56-,57-,59-/m0/s1" 
PRD_002290 InChIKey         InChI                1.06  WFTFPDXQBXUMQV-FHJZBVTQSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_002290 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)c5ccccc5NC(=O)[C@@H](Cc6ccccc6)NC1=O)C(C)C"                                                                                                                                                                                                                                                                                                                                       
PRD_002290 SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)[CH](CCCN)NC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)c5ccccc5NC(=O)[CH](Cc6ccccc6)NC1=O)C(C)C"                                                                                                                                                                                                                                                                                                                                                    
PRD_002290 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1C(=O)N[C@@H](C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc3ccc(cc3)O)CCCC[NH3+])CC(=O)N)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6"                                                                                                                                                                                                                                                                                                                                       
PRD_002290 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(=O)NC(C(=O)Nc2ccccc2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)Cc3ccc(cc3)O)CCCC[NH3+])CC(=O)N)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6"                                                                                                                                                                                                                                                                                                                                                                             
# 
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_002290 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(3R,6S,9S,12S,15S,18S,21S,24R,27S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-(propan-2-yl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29-octacosahydro-1H-1,4,7,10,13,16,19,22,25,28-benzodecaazacyclohentriacontin-18-yl]butan-1-aminium" 
PRD_002290 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(4~{R},7~{S},10~{S},13~{S},16~{S},19~{S},22~{S},25~{R},28~{S})-22-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanylpropyl)-16-[(4-hydroxyphenyl)methyl]-7-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decakis(oxidanylidene)-4,25,28-tris(phenylmethyl)-13-propan-2-yl-2,5,8,11,14,17,20,23,26,29-decazabicyclo[29.4.0]pentatriaconta-1(31),32,34-trien-19-yl]butylazanium"          
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