data_PRDCC_001022
# 
_chem_comp.id                                    PRD_001022 
_chem_comp.name                                  "(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid" 
_chem_comp.formula                               "C36 H46 N8 O8" 
_chem_comp.formula_weight                        718.799 
_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_001022 C1  C1  C 0 1 N N N -55.952 44.525 7.204  4.083   -1.129 0.482  FUM 1 C    polymer 1 1 1  ? ? ? 
PRD_001022 O1  O1  O 0 1 N N N -56.284 44.284 6.030  3.231   -0.304 0.218  FUM 1 O    polymer 1 1 2  ? ? ? 
PRD_001022 C2  C2  C 0 1 N N N -56.610 45.837 7.507  5.466   -0.725 0.812  FUM 1 C4   polymer 1 1 3  ? ? ? 
PRD_001022 C3  C3  C 0 1 N N N -57.425 45.914 8.624  5.852   0.554  0.750  FUM 1 C5   polymer 1 1 4  ? ? ? 
PRD_001022 C4  C4  C 0 1 N N N -58.592 44.985 8.847  4.921   1.625  0.337  FUM 1 C6   polymer 1 1 5  ? ? ? 
PRD_001022 O2  O2  O 0 1 N N N -58.572 43.853 8.336  3.781   1.378  -0.003 FUM 1 O7   polymer 1 1 6  ? ? ? 
PRD_001022 N1  N1  N 0 1 N N N -55.386 43.454 7.739  3.797   -2.470 0.490  ALC 2 N    polymer 1 1 7  ? ? ? 
PRD_001022 C5  C5  C 0 1 N N S -54.763 42.358 7.062  2.371   -2.815 0.293  ALC 2 CA   polymer 1 1 8  ? ? ? 
PRD_001022 C6  C6  C 0 1 N N N -55.207 41.144 7.799  1.821   -2.028 -0.866 ALC 2 C    polymer 1 1 9  ? ? ? 
PRD_001022 O3  O3  O 0 1 N N N -56.071 40.584 7.112  2.559   -1.422 -1.614 ALC 2 O    polymer 1 1 10 ? ? ? 
PRD_001022 C7  C7  C 0 1 N N N -53.225 42.377 7.206  1.584   -2.474 1.560  ALC 2 CB   polymer 1 1 11 ? ? ? 
PRD_001022 C8  C8  C 0 1 N N N -52.585 43.676 6.601  2.060   -3.363 2.711  ALC 2 CG   polymer 1 1 12 ? ? ? 
PRD_001022 C9  C9  C 0 1 N N N -51.131 43.736 6.983  1.364   -2.938 4.005  ALC 2 CD2  polymer 1 1 13 ? ? ? 
PRD_001022 C10 C10 C 0 1 N N N -50.347 44.815 6.169  1.840   -3.827 5.156  ALC 2 CE2  polymer 1 1 14 ? ? ? 
PRD_001022 C11 C11 C 0 1 N N N -50.614 44.807 4.708  1.499   -5.286 4.848  ALC 2 CZ   polymer 1 1 15 ? ? ? 
PRD_001022 C12 C12 C 0 1 N N N -52.084 44.947 4.456  2.196   -5.711 3.554  ALC 2 CE1  polymer 1 1 16 ? ? ? 
PRD_001022 C13 C13 C 0 1 N N N -52.785 43.750 5.070  1.719   -4.822 2.403  ALC 2 CD1  polymer 1 1 17 ? ? ? 
PRD_001022 N2  N2  N 0 1 N N N -55.199 40.469 8.923  0.469   -2.014 -1.054 PHE 3 N    polymer 1 1 18 ? ? ? 
PRD_001022 C14 C14 C 0 1 N N S -55.518 39.293 9.760  -0.028  -1.228 -2.204 PHE 3 CA   polymer 1 1 19 ? ? ? 
PRD_001022 C15 C15 C 0 1 N N N -56.283 39.896 10.869 -0.098  0.222  -1.804 PHE 3 C    polymer 1 1 20 ? ? ? 
PRD_001022 O4  O4  O 0 1 N N N -56.989 38.961 11.294 0.452   0.613  -0.797 PHE 3 O    polymer 1 1 21 ? ? ? 
PRD_001022 C16 C16 C 0 1 N N N -54.290 38.553 10.215 -1.422  -1.720 -2.597 PHE 3 CB   polymer 1 1 22 ? ? ? 
PRD_001022 C17 C17 C 0 1 Y N N -53.365 38.414 9.018  -1.332  -3.139 -3.096 PHE 3 CG   polymer 1 1 23 ? ? ? 
PRD_001022 C18 C18 C 0 1 Y N N -52.260 39.267 8.876  -1.464  -4.192 -2.210 PHE 3 CD1  polymer 1 1 24 ? ? ? 
PRD_001022 C19 C19 C 0 1 Y N N -53.579 37.401 8.044  -1.124  -3.388 -4.439 PHE 3 CD2  polymer 1 1 25 ? ? ? 
PRD_001022 C20 C20 C 0 1 Y N N -51.258 38.987 7.903  -1.381  -5.494 -2.667 PHE 3 CE1  polymer 1 1 26 ? ? ? 
PRD_001022 C21 C21 C 0 1 Y N N -52.628 37.181 7.058  -1.041  -4.690 -4.897 PHE 3 CE2  polymer 1 1 27 ? ? ? 
PRD_001022 C22 C22 C 0 1 Y N N -51.527 38.008 6.913  -1.167  -5.743 -4.010 PHE 3 CZ   polymer 1 1 28 ? ? ? 
PRD_001022 C23 C23 C 0 1 N N N -58.366 42.604 12.233 0.607   2.997  -2.034 08M 4 C    polymer 1 1 29 ? ? ? 
PRD_001022 O5  O5  O 0 1 N N N -57.582 43.451 11.754 1.485   2.467  -2.681 08M 4 O    polymer 1 1 30 ? ? ? 
PRD_001022 C24 C24 C 0 1 N N S -57.536 41.350 12.504 -0.816  2.493  -2.118 08M 4 CA   polymer 1 1 31 ? ? ? 
PRD_001022 N3  N3  N 0 1 N N N -56.738 41.074 11.293 -0.795  1.090  -2.600 08M 4 N    polymer 1 1 32 ? ? ? 
PRD_001022 C25 C25 C 0 1 N N N -56.634 41.548 13.673 -1.462  2.544  -0.732 08M 4 C31  polymer 1 1 33 ? ? ? 
PRD_001022 C26 C26 C 0 1 N N N -55.883 40.259 14.000 -2.937  2.153  -0.842 08M 4 C32  polymer 1 1 34 ? ? ? 
PRD_001022 C27 C27 C 0 1 N N N -55.428 40.353 15.431 -3.583  2.204  0.543  08M 4 C33  polymer 1 1 35 ? ? ? 
PRD_001022 N4  N4  N 0 1 N N N -54.144 39.688 15.569 -4.995  1.829  0.438  08M 4 N34  polymer 1 1 36 ? ? ? 
PRD_001022 C28 C28 C 0 1 N N N -53.839 38.863 16.737 -5.770  1.804  1.540  08M 4 C35  polymer 1 1 37 ? ? ? 
PRD_001022 O6  O6  O 0 1 N N N -54.543 38.889 17.707 -5.297  2.092  2.622  08M 4 O36  polymer 1 1 38 ? ? ? 
PRD_001022 C29 C29 C 0 1 Y N N -52.442 38.293 16.829 -7.198  1.425  1.434  08M 4 C37  polymer 1 1 39 ? ? ? 
PRD_001022 N5  N5  N 0 1 Y N N -51.657 38.359 15.728 -7.717  1.104  0.251  08M 4 N38  polymer 1 1 40 ? ? ? 
PRD_001022 C30 C30 C 0 1 Y N N -50.487 37.744 15.791 -8.987  0.767  0.160  08M 4 C39  polymer 1 1 41 ? ? ? 
PRD_001022 C31 C31 C 0 1 Y N N -49.913 37.500 17.027 -9.785  0.747  1.295  08M 4 C40  polymer 1 1 42 ? ? ? 
PRD_001022 N6  N6  N 0 1 Y N N -50.682 37.424 18.104 -9.276  1.065  2.472  08M 4 N41  polymer 1 1 43 ? ? ? 
PRD_001022 C32 C32 C 0 1 Y N N -51.956 37.897 18.058 -8.002  1.398  2.573  08M 4 C42  polymer 1 1 44 ? ? ? 
PRD_001022 N7  N7  N 0 1 N N N -59.630 45.031 9.665  5.399   2.907  0.353  DAB 5 N    polymer 1 1 45 ? ? ? 
PRD_001022 C33 C33 C 0 1 N N S -60.591 43.966 9.883  4.501   3.971  -0.131 DAB 5 CA   polymer 1 1 46 ? ? ? 
PRD_001022 C34 C34 C 0 1 N N N -61.629 43.953 8.812  4.338   5.011  0.947  DAB 5 C    polymer 1 1 47 ? ? ? 
PRD_001022 O7  O7  O 0 1 N N N -62.465 43.019 8.855  4.588   4.735  2.097  DAB 5 O    polymer 1 1 48 ? ? ? 
PRD_001022 C35 C35 C 0 1 N N N -61.328 44.145 11.218 3.133   3.395  -0.487 DAB 5 CB   polymer 1 1 49 ? ? ? 
PRD_001022 C36 C36 C 0 1 N N N -60.405 44.386 12.389 2.300   4.480  -1.176 DAB 5 CG   polymer 1 1 50 ? ? ? 
PRD_001022 N8  N8  N 0 1 N N N -59.472 43.277 12.455 0.889   4.050  -1.217 DAB 5 ND   polymer 1 1 51 ? ? ? 
PRD_001022 O8  O8  O 0 1 N Y N -61.972 45.058 8.300  3.915   6.245  0.631  DAB 5 OXT  polymer 1 1 52 ? ? ? 
PRD_001022 H1  H1  H 0 1 N N N -56.453 46.697 6.873  6.181   -1.484 1.110  FUM 1 H4   polymer 1 1 53 ? ? ? 
PRD_001022 H2  H2  H 0 1 N N N -57.216 46.670 9.366  6.870   0.814  1.012  FUM 1 H5   polymer 1 1 54 ? ? ? 
PRD_001022 H3  H3  H 0 1 N N N -55.395 43.405 8.738  4.481   -3.146 0.615  ALC 2 H    polymer 1 1 55 ? ? ? 
PRD_001022 H4  H4  H 0 1 N N N -55.049 42.308 6.001  2.280   -3.881 0.084  ALC 2 HA   polymer 1 1 56 ? ? ? 
PRD_001022 H5  H5  H 0 1 N N N -52.969 42.321 8.274  1.746   -1.427 1.818  ALC 2 HB2  polymer 1 1 57 ? ? ? 
PRD_001022 H6  H6  H 0 1 N N N -52.810 41.502 6.684  0.522   -2.645 1.385  ALC 2 HB3  polymer 1 1 58 ? ? ? 
PRD_001022 H7  H7  H 0 1 N N N -53.097 44.539 7.050  3.139   -3.258 2.828  ALC 2 HG   polymer 1 1 59 ? ? ? 
PRD_001022 H8  H8  H 0 0 N N N -51.056 43.977 8.054  1.607   -1.898 4.225  ALC 2 HD23 polymer 1 1 60 ? ? ? 
PRD_001022 H9  H9  H 0 0 N N N -50.676 42.752 6.796  0.285   -3.042 3.888  ALC 2 HD22 polymer 1 1 61 ? ? ? 
PRD_001022 H10 H10 H 0 0 N N N -50.620 45.806 6.562  2.919   -3.723 5.273  ALC 2 HE23 polymer 1 1 62 ? ? ? 
PRD_001022 H11 H11 H 0 0 N N N -49.271 44.644 6.321  1.344   -3.524 6.078  ALC 2 HE22 polymer 1 1 63 ? ? ? 
PRD_001022 H12 H12 H 0 1 N N N -50.082 45.646 4.236  1.839   -5.919 5.668  ALC 2 HZ3  polymer 1 1 64 ? ? ? 
PRD_001022 H13 H13 H 0 1 N N N -50.259 43.859 4.278  0.421   -5.390 4.732  ALC 2 HZ2  polymer 1 1 65 ? ? ? 
PRD_001022 H14 H14 H 0 0 N N N -52.455 45.874 4.919  3.275   -5.606 3.671  ALC 2 HE13 polymer 1 1 66 ? ? ? 
PRD_001022 H15 H15 H 0 0 N N N -52.275 44.976 3.373  1.953   -6.750 3.335  ALC 2 HE12 polymer 1 1 67 ? ? ? 
PRD_001022 H16 H16 H 0 0 N N N -52.382 42.833 4.616  0.641   -4.926 2.286  ALC 2 HD12 polymer 1 1 68 ? ? ? 
PRD_001022 H17 H17 H 0 0 N N N -53.862 43.823 4.857  2.216   -5.124 1.481  ALC 2 HD13 polymer 1 1 69 ? ? ? 
PRD_001022 H18 H18 H 0 1 N N N -54.718 41.078 9.554  -0.134  -2.494 -0.465 PHE 3 H    polymer 1 1 70 ? ? ? 
PRD_001022 H19 H19 H 0 1 N N N -56.166 38.606 9.197  0.654   -1.342 -3.047 PHE 3 HA   polymer 1 1 71 ? ? ? 
PRD_001022 H20 H20 H 0 1 N N N -53.787 39.118 11.014 -2.080  -1.681 -1.729 PHE 3 HB2  polymer 1 1 72 ? ? ? 
PRD_001022 H21 H21 H 0 1 N N N -54.570 37.557 10.590 -1.823  -1.083 -3.385 PHE 3 HB3  polymer 1 1 73 ? ? ? 
PRD_001022 H22 H22 H 0 1 N N N -52.169 40.139 9.507  -1.630  -3.998 -1.161 PHE 3 HD1  polymer 1 1 74 ? ? ? 
PRD_001022 H23 H23 H 0 1 N N N -54.479 36.805 8.071  -1.026  -2.565 -5.132 PHE 3 HD2  polymer 1 1 75 ? ? ? 
PRD_001022 H24 H24 H 0 1 N N N -50.313 39.510 7.919  -1.483  -6.317 -1.975 PHE 3 HE1  polymer 1 1 76 ? ? ? 
PRD_001022 H25 H25 H 0 1 N N N -52.750 36.344 6.387  -0.879  -4.884 -5.947 PHE 3 HE2  polymer 1 1 77 ? ? ? 
PRD_001022 H26 H26 H 0 1 N N N -50.879 37.908 6.054  -1.102  -6.760 -4.367 PHE 3 HZ   polymer 1 1 78 ? ? ? 
PRD_001022 H27 H27 H 0 1 N N N -58.214 40.507 12.702 -1.383  3.114  -2.810 08M 4 HA   polymer 1 1 79 ? ? ? 
PRD_001022 H28 H28 H 0 1 N N N -56.512 41.865 10.724 -1.240  0.810  -3.415 08M 4 H    polymer 1 1 80 ? ? ? 
PRD_001022 H29 H29 H 0 1 N N N -55.907 42.340 13.438 -0.950  1.849  -0.067 08M 4 H24  polymer 1 1 81 ? ? ? 
PRD_001022 H30 H30 H 0 1 N N N -57.234 41.848 14.545 -1.383  3.555  -0.332 08M 4 H25  polymer 1 1 82 ? ? ? 
PRD_001022 H31 H31 H 0 1 N N N -56.550 39.393 13.874 -3.448  2.848  -1.508 08M 4 H26  polymer 1 1 83 ? ? ? 
PRD_001022 H32 H32 H 0 1 N N N -55.013 40.152 13.335 -3.015  1.142  -1.243 08M 4 H27  polymer 1 1 84 ? ? ? 
PRD_001022 H33 H33 H 0 1 N N N -55.327 41.411 15.716 -3.071  1.509  1.209  08M 4 H28  polymer 1 1 85 ? ? ? 
PRD_001022 H34 H34 H 0 1 N N N -56.167 39.866 16.085 -3.504  3.215  0.944  08M 4 H29  polymer 1 1 86 ? ? ? 
PRD_001022 H35 H35 H 0 1 N N N -53.456 39.796 14.852 -5.373  1.599  -0.426 08M 4 H30  polymer 1 1 87 ? ? ? 
PRD_001022 H36 H36 H 0 1 N N N -49.984 37.435 14.886 -9.408  0.506  -0.800 08M 4 H31  polymer 1 1 88 ? ? ? 
PRD_001022 H37 H37 H 0 1 N N N -48.844 37.372 17.113 -10.827 0.471  1.216  08M 4 H32  polymer 1 1 89 ? ? ? 
PRD_001022 H38 H38 H 0 1 N N N -52.564 37.960 18.949 -7.584  1.654  3.535  08M 4 H33  polymer 1 1 90 ? ? ? 
PRD_001022 H39 H39 H 0 1 N N N -59.765 45.877 10.180 6.293   3.108  0.670  DAB 5 H    polymer 1 1 91 ? ? ? 
PRD_001022 H40 H40 H 0 1 N N N -60.073 42.996 9.896  4.938   4.435  -1.015 DAB 5 HA   polymer 1 1 92 ? ? ? 
PRD_001022 H41 H41 H 0 1 N N N -62.008 45.005 11.128 3.258   2.548  -1.161 DAB 5 HB2  polymer 1 1 93 ? ? ? 
PRD_001022 H42 H42 H 0 1 N N N -61.913 43.235 11.417 2.627   3.068  0.421  DAB 5 HB3  polymer 1 1 94 ? ? ? 
PRD_001022 H43 H43 H 0 1 N N N -59.856 45.328 12.245 2.381   5.412  -0.616 DAB 5 HG2  polymer 1 1 95 ? ? ? 
PRD_001022 H44 H44 H 0 1 N N N -60.988 44.440 13.320 2.666   4.630  -2.191 DAB 5 HG3  polymer 1 1 96 ? ? ? 
PRD_001022 H45 H45 H 0 1 N N N -59.987 42.624 13.010 0.203   4.490  -0.692 DAB 5 HD2  polymer 1 1 97 ? ? ? 
PRD_001022 H46 H46 H 0 1 N Y N -62.874 45.005 8.007  3.825   6.878  1.356  DAB 5 HXT  polymer 1 1 98 ? ? ? 
# 
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_001022 C1  O1  DOUB N N 1   
PRD_001022 C1  C2  SING N N 2   
PRD_001022 C2  C3  DOUB N E 3   
PRD_001022 C2  H1  SING N N 4   
PRD_001022 C3  C4  SING N N 5   
PRD_001022 C3  H2  SING N N 6   
PRD_001022 C4  O2  DOUB N N 7   
PRD_001022 N1  C5  SING N N 8   
PRD_001022 N1  H3  SING N N 9   
PRD_001022 C5  C6  SING N N 10  
PRD_001022 C5  C7  SING N N 11  
PRD_001022 C5  H4  SING N N 12  
PRD_001022 C6  O3  DOUB N N 13  
PRD_001022 C7  C8  SING N N 14  
PRD_001022 C7  H5  SING N N 15  
PRD_001022 C7  H6  SING N N 16  
PRD_001022 C8  C9  SING N N 17  
PRD_001022 C8  C13 SING N N 18  
PRD_001022 C8  H7  SING N N 19  
PRD_001022 C9  C10 SING N N 20  
PRD_001022 C9  H8  SING N N 21  
PRD_001022 C9  H9  SING N N 22  
PRD_001022 C10 C11 SING N N 23  
PRD_001022 C10 H10 SING N N 24  
PRD_001022 C10 H11 SING N N 25  
PRD_001022 C11 C12 SING N N 26  
PRD_001022 C11 H12 SING N N 27  
PRD_001022 C11 H13 SING N N 28  
PRD_001022 C12 C13 SING N N 29  
PRD_001022 C12 H14 SING N N 30  
PRD_001022 C12 H15 SING N N 31  
PRD_001022 C13 H16 SING N N 32  
PRD_001022 C13 H17 SING N N 33  
PRD_001022 N2  C14 SING N N 34  
PRD_001022 N2  H18 SING N N 35  
PRD_001022 C14 C15 SING N N 36  
PRD_001022 C14 C16 SING N N 37  
PRD_001022 C14 H19 SING N N 38  
PRD_001022 C15 O4  DOUB N N 39  
PRD_001022 C16 C17 SING N N 40  
PRD_001022 C16 H20 SING N N 41  
PRD_001022 C16 H21 SING N N 42  
PRD_001022 C17 C18 DOUB Y N 43  
PRD_001022 C17 C19 SING Y N 44  
PRD_001022 C18 C20 SING Y N 45  
PRD_001022 C18 H22 SING N N 46  
PRD_001022 C19 C21 DOUB Y N 47  
PRD_001022 C19 H23 SING N N 48  
PRD_001022 C20 C22 DOUB Y N 49  
PRD_001022 C20 H24 SING N N 50  
PRD_001022 C21 C22 SING Y N 51  
PRD_001022 C21 H25 SING N N 52  
PRD_001022 C22 H26 SING N N 53  
PRD_001022 N3  C24 SING N N 54  
PRD_001022 O5  C23 DOUB N N 55  
PRD_001022 C23 C24 SING N N 56  
PRD_001022 C24 C25 SING N N 57  
PRD_001022 C25 C26 SING N N 58  
PRD_001022 C26 C27 SING N N 59  
PRD_001022 C27 N4  SING N N 60  
PRD_001022 N4  C28 SING N N 61  
PRD_001022 N5  C30 DOUB Y N 62  
PRD_001022 N5  C29 SING Y N 63  
PRD_001022 C30 C31 SING Y N 64  
PRD_001022 C28 C29 SING N N 65  
PRD_001022 C28 O6  DOUB N N 66  
PRD_001022 C29 C32 DOUB Y N 67  
PRD_001022 C31 N6  DOUB Y N 68  
PRD_001022 C32 N6  SING Y N 69  
PRD_001022 C24 H27 SING N N 70  
PRD_001022 N3  H28 SING N N 71  
PRD_001022 C25 H29 SING N N 72  
PRD_001022 C25 H30 SING N N 73  
PRD_001022 C26 H31 SING N N 74  
PRD_001022 C26 H32 SING N N 75  
PRD_001022 C27 H33 SING N N 76  
PRD_001022 C27 H34 SING N N 77  
PRD_001022 N4  H35 SING N N 78  
PRD_001022 C30 H36 SING N N 79  
PRD_001022 C31 H37 SING N N 80  
PRD_001022 C32 H38 SING N N 81  
PRD_001022 N7  C33 SING N N 82  
PRD_001022 N7  H39 SING N N 83  
PRD_001022 C33 C34 SING N N 84  
PRD_001022 C33 C35 SING N N 85  
PRD_001022 C33 H40 SING N N 86  
PRD_001022 C34 O7  DOUB N N 87  
PRD_001022 C34 O8  SING N N 88  
PRD_001022 C35 C36 SING N N 89  
PRD_001022 C35 H41 SING N N 90  
PRD_001022 C35 H42 SING N N 91  
PRD_001022 C36 N8  SING N N 92  
PRD_001022 C36 H43 SING N N 93  
PRD_001022 C36 H44 SING N N 94  
PRD_001022 N8  H45 SING N N 95  
PRD_001022 O8  H46 SING N N 96  
PRD_001022 C1  N1  SING N N 97  
PRD_001022 C4  N7  SING N N 98  
PRD_001022 C6  N2  SING N N 99  
PRD_001022 C15 N3  SING N N 100 
PRD_001022 C23 N8  SING N N 101 
# 
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_001022 SMILES           ACDLabs              12.01 "O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)CC4CCCCC4"                                                                                                                                                                                                                             
PRD_001022 InChI            InChI                1.03  "InChI=1S/C36H46N8O8/c45-30-13-14-31(46)42-27(20-23-8-3-1-4-9-23)34(49)44-28(21-24-10-5-2-6-11-24)35(50)43-25(32(47)40-17-15-26(41-30)36(51)52)12-7-16-39-33(48)29-22-37-18-19-38-29/h2,5-6,10-11,13-14,18-19,22-23,25-28H,1,3-4,7-9,12,15-17,20-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)(H,43,50)(H,44,49)(H,51,52)" 
PRD_001022 InChIKey         InChI                1.03  LHFIQSGZMYMEJJ-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                            
PRD_001022 SMILES_CANONICAL CACTVS               3.370 "OC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)\C=C/C(=O)N1"                                                                                                                                                                                                          
PRD_001022 SMILES           CACTVS               3.370 "OC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](Cc3ccccc3)NC(=O)[CH](CC4CCCCC4)NC(=O)C=CC(=O)N1"                                                                                                                                                                                                                 
PRD_001022 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)NCC[C@H](NC(=O)C=CC(=O)N[C@H](C(=O)N2)CC3CCCCC3)C(=O)O)CCCNC(=O)c4cnccn4"                                                                                                                                                                                                           
PRD_001022 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC2C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)NC(C(=O)N2)CC3CCCCC3)C(=O)O)CCCNC(=O)c4cnccn4"                                                                                                                                                                                                                           
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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_001022 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,5R,8R,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid"                 
PRD_001022 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,5S,8S,13S)-2-(cyclohexylmethyl)-3,6,9,15,18-pentakis(oxidanylidene)-5-(phenylmethyl)-8-[3-(pyrazin-2-ylcarbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxylic acid" 
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