data_PRDCC_001023
# 
_chem_comp.id                                    PRD_001023 
_chem_comp.name                                  "(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide" 
_chem_comp.formula                               "C38 H49 N9 O7" 
_chem_comp.formula_weight                        743.852 
_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_001023 C1  C1  C 0 1 N N N -18.424 24.199 8.325  4.505  -2.302 0.312  FUM 1 C    polymer 1 1 1   ? ? ? 
PRD_001023 O1  O1  O 0 1 N N N -17.826 23.849 7.313  3.361  -1.904 0.206  FUM 1 O    polymer 1 1 2   ? ? ? 
PRD_001023 C2  C2  C 0 1 N N N -19.967 24.163 8.360  5.562  -1.423 0.849  FUM 1 C4   polymer 1 1 3   ? ? ? 
PRD_001023 C3  C3  C 0 1 N N N -20.725 23.137 7.752  5.266  -0.168 1.225  FUM 1 C5   polymer 1 1 4   ? ? ? 
PRD_001023 C4  C4  C 0 1 N N N -20.077 21.988 6.993  3.884  0.335  1.094  FUM 1 C6   polymer 1 1 5   ? ? ? 
PRD_001023 O2  O2  O 0 1 N N N -19.131 22.195 6.276  3.016  -0.367 0.613  FUM 1 O7   polymer 1 1 6   ? ? ? 
PRD_001023 C5  C5  C 0 1 Y N N -27.679 24.284 7.187  6.045  5.875  -3.596 P4E 2 C01  polymer 1 1 7   ? ? ? 
PRD_001023 C6  C6  C 0 1 Y N N -26.708 24.074 6.195  6.066  4.584  -4.095 P4E 2 C02  polymer 1 1 8   ? ? ? 
PRD_001023 C7  C7  C 0 1 Y N N -25.971 22.881 6.178  5.270  3.610  -3.529 P4E 2 C03  polymer 1 1 9   ? ? ? 
PRD_001023 C8  C8  C 0 1 Y N N -26.203 21.899 7.151  4.441  3.929  -2.452 P4E 2 C04  polymer 1 1 10  ? ? ? 
PRD_001023 C9  C9  C 0 1 Y N N -27.171 22.111 8.139  4.425  5.233  -1.954 P4E 2 C05  polymer 1 1 11  ? ? ? 
PRD_001023 C10 C10 C 0 1 Y N N -27.910 23.308 8.155  5.231  6.196  -2.526 P4E 2 C06  polymer 1 1 12  ? ? ? 
PRD_001023 C11 C11 C 0 1 N N N -25.408 20.605 7.136  3.585  2.891  -1.842 P4E 2 C07  polymer 1 1 13  ? ? ? 
PRD_001023 C12 C12 C 0 1 N N N -24.180 20.526 7.799  2.799  3.196  -0.819 P4E 2 C08  polymer 1 1 14  ? ? ? 
PRD_001023 C13 C13 C 0 1 N N N -22.944 20.108 7.007  1.926  2.138  -0.197 P4E 2 C09  polymer 1 1 15  ? ? ? 
PRD_001023 C14 C14 C 0 1 N N S -21.703 20.197 7.894  2.211  2.059  1.305  P4E 2 CA   polymer 1 1 16  ? ? ? 
PRD_001023 C15 C15 C 0 1 N N N -21.311 18.859 8.537  1.258  1.086  1.948  P4E 2 C    polymer 1 1 17  ? ? ? 
PRD_001023 O3  O3  O 0 1 N N N -21.827 18.472 9.578  1.671  0.167  2.624  P4E 2 O    polymer 1 1 18  ? ? ? 
PRD_001023 N1  N1  N 0 1 N N N -20.567 20.629 7.078  3.595  1.595  1.521  P4E 2 N    polymer 1 1 19  ? ? ? 
PRD_001023 N2  N2  N 0 1 N N N -20.293 18.066 7.846  -0.086 1.263  1.753  ALC 3 N    polymer 1 1 20  ? ? ? 
PRD_001023 C16 C16 C 0 1 N N S -19.789 16.783 8.336  -0.949 0.254  2.414  ALC 3 CA   polymer 1 1 21  ? ? ? 
PRD_001023 C17 C17 C 0 1 N N N -18.422 17.121 8.983  -1.009 -0.971 1.539  ALC 3 C    polymer 1 1 22  ? ? ? 
PRD_001023 O4  O4  O 0 1 N N N -17.800 16.295 9.625  -0.493 -0.970 0.442  ALC 3 O    polymer 1 1 23  ? ? ? 
PRD_001023 C18 C18 C 0 1 N N N -19.660 15.707 7.230  -2.357 0.824  2.598  ALC 3 CB   polymer 1 1 24  ? ? ? 
PRD_001023 C19 C19 C 0 1 N N N -20.750 14.645 7.381  -2.305 2.007  3.567  ALC 3 CG   polymer 1 1 25  ? ? ? 
PRD_001023 C20 C20 C 0 1 N N N -22.134 15.212 7.625  -3.689 2.654  3.655  ALC 3 CD2  polymer 1 1 26  ? ? ? 
PRD_001023 C21 C21 C 0 1 N N N -23.237 14.178 7.642  -3.637 3.838  4.623  ALC 3 CE2  polymer 1 1 27  ? ? ? 
PRD_001023 C22 C22 C 0 1 N N N -23.227 13.329 6.416  -3.216 3.345  6.009  ALC 3 CZ   polymer 1 1 28  ? ? ? 
PRD_001023 C23 C23 C 0 1 N N N -21.878 12.728 6.163  -1.832 2.698  5.921  ALC 3 CE1  polymer 1 1 29  ? ? ? 
PRD_001023 C24 C24 C 0 1 N N N -20.790 13.772 6.139  -1.884 1.514  4.952  ALC 3 CD1  polymer 1 1 30  ? ? ? 
PRD_001023 C25 C25 C 0 1 N N N -16.715 20.393 9.825  -0.331 -3.910 1.130  08M 4 C    polymer 1 1 31  ? ? ? 
PRD_001023 O5  O5  O 0 1 N N N -17.804 20.942 9.927  0.366  -3.860 2.122  08M 4 O    polymer 1 1 32  ? ? ? 
PRD_001023 C26 C26 C 0 1 N N S -16.624 18.968 9.292  -1.680 -3.239 1.104  08M 4 CA   polymer 1 1 33  ? ? ? 
PRD_001023 N3  N3  N 0 1 N N N -17.913 18.474 8.765  -1.652 -2.081 1.999  08M 4 N    polymer 1 1 34  ? ? ? 
PRD_001023 C27 C27 C 0 1 N N N -15.600 18.875 8.150  -1.995 -2.777 -0.320 08M 4 C31  polymer 1 1 35  ? ? ? 
PRD_001023 C28 C28 C 0 1 N N N -16.196 18.042 6.996  -3.334 -2.037 -0.331 08M 4 C32  polymer 1 1 36  ? ? ? 
PRD_001023 C29 C29 C 0 1 N N N -15.575 18.419 5.666  -3.649 -1.575 -1.756 08M 4 C33  polymer 1 1 37  ? ? ? 
PRD_001023 N4  N4  N 0 1 N N N -14.109 18.426 5.743  -4.931 -0.866 -1.767 08M 4 N34  polymer 1 1 38  ? ? ? 
PRD_001023 C30 C30 C 0 1 N N N -13.324 17.755 4.721  -5.415 -0.366 -2.921 08M 4 C35  polymer 1 1 39  ? ? ? 
PRD_001023 O6  O6  O 0 1 N N N -13.879 17.173 3.797  -4.787 -0.503 -3.953 08M 4 O36  polymer 1 1 40  ? ? ? 
PRD_001023 C31 C31 C 0 1 Y N N -11.804 17.771 4.777  -6.711 0.351  -2.932 08M 4 C37  polymer 1 1 41  ? ? ? 
PRD_001023 N5  N5  N 0 1 Y N N -11.158 18.840 5.290  -7.397 0.507  -1.803 08M 4 N38  polymer 1 1 42  ? ? ? 
PRD_001023 C32 C32 C 0 1 Y N N -9.799  18.854 5.329  -8.549 1.146  -1.816 08M 4 C39  polymer 1 1 43  ? ? ? 
PRD_001023 C33 C33 C 0 1 Y N N -9.082  17.773 4.837  -9.049 1.655  -3.007 08M 4 C40  polymer 1 1 44  ? ? ? 
PRD_001023 N6  N6  N 0 1 Y N N -9.732  16.699 4.315  -8.372 1.503  -4.131 08M 4 N41  polymer 1 1 45  ? ? ? 
PRD_001023 C34 C34 C 0 1 Y N N -11.085 16.688 4.280  -7.213 0.869  -4.125 08M 4 C42  polymer 1 1 46  ? ? ? 
PRD_001023 N7  N7  N 0 1 N N N -17.699 24.653 9.507  4.840  -3.576 -0.058 DAB 5 N    polymer 1 1 47  ? ? ? 
PRD_001023 C35 C35 C 0 1 N N S -16.217 24.726 9.612  3.710  -4.402 -0.548 DAB 5 CA   polymer 1 1 48  ? ? ? 
PRD_001023 C36 C36 C 0 1 N N N -15.613 25.784 8.705  3.445  -4.087 -1.998 DAB 5 C    polymer 1 1 49  ? ? ? 
PRD_001023 O7  O7  O 0 1 N N N -14.968 25.465 7.732  3.845  -3.046 -2.475 DAB 5 O    polymer 1 1 50  ? ? ? 
PRD_001023 C37 C37 C 0 1 N N N -15.566 23.356 9.439  2.469  -4.074 0.284  DAB 5 CB   polymer 1 1 51  ? ? ? 
PRD_001023 C38 C38 C 0 1 N N N -15.643 22.479 10.683 1.437  -5.193 0.129  DAB 5 CG   polymer 1 1 52  ? ? ? 
PRD_001023 N8  N8  N 0 1 N N N -15.519 21.113 10.203 0.092  -4.579 0.014  DAB 5 ND   polymer 1 1 53  ? ? ? 
PRD_001023 N9  N9  N 0 1 N N N -15.800 27.180 9.008  2.765  -4.963 -2.764 NH2 6 N    polymer 1 1 54  ? ? ? 
PRD_001023 H1  H1  H 0 1 N N N -20.490 24.957 8.872  6.575  -1.788 0.938  FUM 1 H4   polymer 1 1 55  ? ? ? 
PRD_001023 H2  H2  H 0 1 N N N -21.802 23.169 7.829  6.039  0.472  1.622  FUM 1 H5   polymer 1 1 56  ? ? ? 
PRD_001023 H3  H3  H 0 1 N N N -28.247 25.202 7.200  6.671  6.634  -4.043 P4E 2 H01  polymer 1 1 57  ? ? ? 
PRD_001023 H4  H4  H 0 1 N N N -26.529 24.831 5.446  6.708  4.339  -4.928 P4E 2 H02  polymer 1 1 58  ? ? ? 
PRD_001023 H5  H5  H 0 1 N N N -25.224 22.719 5.415  5.287  2.603  -3.919 P4E 2 H03  polymer 1 1 59  ? ? ? 
PRD_001023 H6  H6  H 0 1 N N N -27.351 21.355 8.889  3.786  5.486  -1.122 P4E 2 H05  polymer 1 1 60  ? ? ? 
PRD_001023 H7  H7  H 0 1 N N N -28.657 23.471 8.918  5.219  7.205  -2.141 P4E 2 H06  polymer 1 1 61  ? ? ? 
PRD_001023 H8  H8  H 0 0 N N N -23.068 19.073 6.657  0.878  2.392  -0.355 P4E 2 H109 polymer 1 1 62  ? ? ? 
PRD_001023 H9  H9  H 0 0 N N N -22.822 20.776 6.142  2.139  1.173  -0.658 P4E 2 H209 polymer 1 1 63  ? ? ? 
PRD_001023 H10 H10 H 0 1 N N N -21.888 20.932 8.691  2.083  3.045  1.752  P4E 2 HA   polymer 1 1 64  ? ? ? 
PRD_001023 H11 H11 H 0 0 N N N -20.094 19.932 6.539  4.263  2.157  1.944  P4E 2 H    polymer 1 1 65  ? ? ? 
PRD_001023 H12 H12 H 0 0 N N N -25.793 19.743 6.611  3.599  1.882  -2.229 P4E 2 H107 polymer 1 1 66  ? ? ? 
PRD_001023 H13 H13 H 0 0 N N N -24.107 20.756 8.852  2.785  4.205  -0.432 P4E 2 H108 polymer 1 1 67  ? ? ? 
PRD_001023 H14 H14 H 0 1 N N N -19.920 18.422 6.989  -0.445 1.992  1.223  ALC 3 H    polymer 1 1 68  ? ? ? 
PRD_001023 H15 H15 H 0 1 N N N -20.459 16.399 9.119  -0.527 -0.009 3.384  ALC 3 HA   polymer 1 1 69  ? ? ? 
PRD_001023 H16 H16 H 0 1 N N N -19.758 16.187 6.245  -2.742 1.159  1.635  ALC 3 HB2  polymer 1 1 70  ? ? ? 
PRD_001023 H17 H17 H 0 1 N N N -18.674 15.226 7.307  -3.011 0.052  3.003  ALC 3 HB3  polymer 1 1 71  ? ? ? 
PRD_001023 H18 H18 H 0 1 N N N -20.486 14.008 8.238  -1.584 2.740  3.207  ALC 3 HG   polymer 1 1 72  ? ? ? 
PRD_001023 H19 H19 H 0 0 N N N -22.129 15.726 8.597  -3.989 3.006  2.668  ALC 3 HD23 polymer 1 1 73  ? ? ? 
PRD_001023 H20 H20 H 0 0 N N N -22.354 15.937 6.828  -4.411 1.921  4.015  ALC 3 HD22 polymer 1 1 74  ? ? ? 
PRD_001023 H21 H21 H 0 0 N N N -23.104 13.532 8.522  -2.916 4.571  4.263  ALC 3 HE23 polymer 1 1 75  ? ? ? 
PRD_001023 H22 H22 H 0 0 N N N -24.206 14.694 7.709  -4.623 4.299  4.686  ALC 3 HE22 polymer 1 1 76  ? ? ? 
PRD_001023 H23 H23 H 0 1 N N N -23.960 12.518 6.539  -3.179 4.188  6.699  ALC 3 HZ3  polymer 1 1 77  ? ? ? 
PRD_001023 H24 H24 H 0 1 N N N -23.508 13.949 5.552  -3.938 2.612  6.369  ALC 3 HZ2  polymer 1 1 78  ? ? ? 
PRD_001023 H25 H25 H 0 0 N N N -21.657 12.003 6.960  -1.110 3.431  5.561  ALC 3 HE13 polymer 1 1 79  ? ? ? 
PRD_001023 H26 H26 H 0 0 N N N -21.896 12.211 5.192  -1.532 2.346  6.908  ALC 3 HE12 polymer 1 1 80  ? ? ? 
PRD_001023 H27 H27 H 0 0 N N N -20.951 14.420 5.265  -2.605 0.781  5.313  ALC 3 HD12 polymer 1 1 81  ? ? ? 
PRD_001023 H28 H28 H 0 0 N N N -19.821 13.261 6.043  -0.898 1.053  4.890  ALC 3 HD13 polymer 1 1 82  ? ? ? 
PRD_001023 H29 H29 H 0 1 N N N -16.293 18.310 10.109 -2.444 -3.941 1.438  08M 4 HA   polymer 1 1 83  ? ? ? 
PRD_001023 H30 H30 H 0 1 N N N -18.472 19.104 8.226  -2.068 -2.106 2.875  08M 4 H    polymer 1 1 84  ? ? ? 
PRD_001023 H31 H31 H 0 1 N N N -15.361 19.886 7.788  -1.207 -2.109 -0.668 08M 4 H24  polymer 1 1 85  ? ? ? 
PRD_001023 H32 H32 H 0 1 N N N -14.683 18.391 8.517  -2.053 -3.644 -0.979 08M 4 H25  polymer 1 1 86  ? ? ? 
PRD_001023 H33 H33 H 0 1 N N N -16.008 16.976 7.190  -4.122 -2.705 0.016  08M 4 H26  polymer 1 1 87  ? ? ? 
PRD_001023 H34 H34 H 0 1 N N N -17.280 18.220 6.948  -3.275 -1.170 0.327  08M 4 H27  polymer 1 1 88  ? ? ? 
PRD_001023 H35 H35 H 0 1 N N N -15.890 17.690 4.904  -2.861 -0.907 -2.104 08M 4 H28  polymer 1 1 89  ? ? ? 
PRD_001023 H36 H36 H 0 1 N N N -15.923 19.422 5.380  -3.707 -2.442 -2.414 08M 4 H29  polymer 1 1 90  ? ? ? 
PRD_001023 H37 H37 H 0 1 N N N -13.650 18.893 6.499  -5.432 -0.757 -0.943 08M 4 H30  polymer 1 1 91  ? ? ? 
PRD_001023 H38 H38 H 0 1 N N N -9.279  19.705 5.742  -9.106 1.272  -0.900 08M 4 H31  polymer 1 1 92  ? ? ? 
PRD_001023 H39 H39 H 0 1 N N N -8.003  17.785 4.869  -9.995 2.177  -3.014 08M 4 H32  polymer 1 1 93  ? ? ? 
PRD_001023 H40 H40 H 0 1 N N N -11.607 15.838 3.866  -6.658 0.749  -5.043 08M 4 H33  polymer 1 1 94  ? ? ? 
PRD_001023 H41 H41 H 0 1 N N N -18.236 24.935 10.302 5.748  -3.913 -0.004 DAB 5 H    polymer 1 1 95  ? ? ? 
PRD_001023 H42 H42 H 0 1 N N N -15.992 25.042 10.642 3.956  -5.458 -0.442 DAB 5 HA   polymer 1 1 96  ? ? ? 
PRD_001023 H43 H43 H 0 1 N N N -16.072 22.833 8.614  2.749  -3.981 1.333  DAB 5 HB2  polymer 1 1 97  ? ? ? 
PRD_001023 H44 H44 H 0 1 N N N -14.506 23.505 9.184  2.039  -3.134 -0.062 DAB 5 HB3  polymer 1 1 98  ? ? ? 
PRD_001023 H45 H45 H 0 1 N N N -14.822 22.720 11.374 1.655  -5.771 -0.769 DAB 5 HG2  polymer 1 1 99  ? ? ? 
PRD_001023 H46 H46 H 0 1 N N N -16.607 22.621 11.194 1.469  -5.844 1.003  DAB 5 HG3  polymer 1 1 100 ? ? ? 
PRD_001023 H47 H47 H 0 1 N N N -14.621 20.678 10.135 -0.446 -4.646 -0.791 DAB 5 HD2  polymer 1 1 101 ? ? ? 
PRD_001023 H48 H48 H 0 1 N N N -15.398 27.878 8.416  2.446  -5.795 -2.382 NH2 6 HN1  polymer 1 1 102 ? ? ? 
PRD_001023 H49 H49 H 0 1 N N N -16.332 27.451 9.810  2.594  -4.760 -3.697 NH2 6 HN2  polymer 1 1 103 ? ? ? 
# 
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_001023 C1  O1  DOUB N N 1   
PRD_001023 C1  C2  SING N N 2   
PRD_001023 C2  C3  DOUB N E 3   
PRD_001023 C2  H1  SING N N 4   
PRD_001023 C3  C4  SING N N 5   
PRD_001023 C3  H2  SING N N 6   
PRD_001023 C4  O2  DOUB N N 7   
PRD_001023 C5  C6  DOUB Y N 8   
PRD_001023 C5  H3  SING N N 9   
PRD_001023 C6  C7  SING Y N 10  
PRD_001023 C6  H4  SING N N 11  
PRD_001023 C7  H5  SING N N 12  
PRD_001023 C8  C11 SING N N 13  
PRD_001023 C8  C7  DOUB Y N 14  
PRD_001023 C9  C8  SING Y N 15  
PRD_001023 C9  H6  SING N N 16  
PRD_001023 C10 C9  DOUB Y N 17  
PRD_001023 C10 C5  SING Y N 18  
PRD_001023 C10 H7  SING N N 19  
PRD_001023 C12 C11 DOUB N E 20  
PRD_001023 C12 C13 SING N N 21  
PRD_001023 C13 C14 SING N N 22  
PRD_001023 C13 H8  SING N N 23  
PRD_001023 C13 H9  SING N N 24  
PRD_001023 C14 H10 SING N N 25  
PRD_001023 C15 C14 SING N N 26  
PRD_001023 O3  C15 DOUB N N 27  
PRD_001023 N1  C14 SING N N 28  
PRD_001023 N1  H11 SING N N 29  
PRD_001023 C11 H12 SING N N 30  
PRD_001023 C12 H13 SING N N 31  
PRD_001023 N2  C16 SING N N 32  
PRD_001023 N2  H14 SING N N 33  
PRD_001023 C16 C17 SING N N 34  
PRD_001023 C16 C18 SING N N 35  
PRD_001023 C16 H15 SING N N 36  
PRD_001023 C17 O4  DOUB N N 37  
PRD_001023 C18 C19 SING N N 38  
PRD_001023 C18 H16 SING N N 39  
PRD_001023 C18 H17 SING N N 40  
PRD_001023 C19 C20 SING N N 41  
PRD_001023 C19 C24 SING N N 42  
PRD_001023 C19 H18 SING N N 43  
PRD_001023 C20 C21 SING N N 44  
PRD_001023 C20 H19 SING N N 45  
PRD_001023 C20 H20 SING N N 46  
PRD_001023 C21 C22 SING N N 47  
PRD_001023 C21 H21 SING N N 48  
PRD_001023 C21 H22 SING N N 49  
PRD_001023 C22 C23 SING N N 50  
PRD_001023 C22 H23 SING N N 51  
PRD_001023 C22 H24 SING N N 52  
PRD_001023 C23 C24 SING N N 53  
PRD_001023 C23 H25 SING N N 54  
PRD_001023 C23 H26 SING N N 55  
PRD_001023 C24 H27 SING N N 56  
PRD_001023 C24 H28 SING N N 57  
PRD_001023 N3  C26 SING N N 58  
PRD_001023 O5  C25 DOUB N N 59  
PRD_001023 C25 C26 SING N N 60  
PRD_001023 C26 C27 SING N N 61  
PRD_001023 C27 C28 SING N N 62  
PRD_001023 C28 C29 SING N N 63  
PRD_001023 C29 N4  SING N N 64  
PRD_001023 N4  C30 SING N N 65  
PRD_001023 N5  C32 DOUB Y N 66  
PRD_001023 N5  C31 SING Y N 67  
PRD_001023 C32 C33 SING Y N 68  
PRD_001023 C30 C31 SING N N 69  
PRD_001023 C30 O6  DOUB N N 70  
PRD_001023 C31 C34 DOUB Y N 71  
PRD_001023 C33 N6  DOUB Y N 72  
PRD_001023 C34 N6  SING Y N 73  
PRD_001023 C26 H29 SING N N 74  
PRD_001023 N3  H30 SING N N 75  
PRD_001023 C27 H31 SING N N 76  
PRD_001023 C27 H32 SING N N 77  
PRD_001023 C28 H33 SING N N 78  
PRD_001023 C28 H34 SING N N 79  
PRD_001023 C29 H35 SING N N 80  
PRD_001023 C29 H36 SING N N 81  
PRD_001023 N4  H37 SING N N 82  
PRD_001023 C32 H38 SING N N 83  
PRD_001023 C33 H39 SING N N 84  
PRD_001023 C34 H40 SING N N 85  
PRD_001023 N7  C35 SING N N 86  
PRD_001023 N7  H41 SING N N 87  
PRD_001023 C35 C36 SING N N 88  
PRD_001023 C35 C37 SING N N 89  
PRD_001023 C35 H42 SING N N 90  
PRD_001023 C36 O7  DOUB N N 91  
PRD_001023 C37 C38 SING N N 92  
PRD_001023 C37 H43 SING N N 93  
PRD_001023 C37 H44 SING N N 94  
PRD_001023 C38 N8  SING N N 95  
PRD_001023 C38 H45 SING N N 96  
PRD_001023 C38 H46 SING N N 97  
PRD_001023 N8  H47 SING N N 98  
PRD_001023 N9  H48 SING N N 99  
PRD_001023 N9  H49 SING N N 100 
PRD_001023 C1  N7  SING N N 101 
PRD_001023 C4  N1  SING N N 102 
PRD_001023 C15 N2  SING N N 103 
PRD_001023 C17 N3  SING N N 104 
PRD_001023 C25 N8  SING N N 105 
PRD_001023 C36 N9  SING N N 106 
# 
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_001023 SMILES           ACDLabs              12.01 "O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C/C=C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4"                                                                                                                                                                                                                                                                           
PRD_001023 InChI            InChI                1.03  "InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7?,17-16-/t27-,28+,29-,30?/m1/s1" 
PRD_001023 InChIKey         InChI                1.03  WWKVFSPICQNZHM-UCFLXCRISA-N                                                                                                                                                                                                                                                                                                                                             
PRD_001023 SMILES_CANONICAL CACTVS               3.370 "NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)NC(=O)\C=C/C(=O)N1"                                                                                                                                                                                                                                                      
PRD_001023 SMILES           CACTVS               3.370 "NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4ccccc4)NC(=O)C=CC(=O)N1"                                                                                                                                                                                                                                                               
PRD_001023 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C=CC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@H](NC(=O)/C=C\C(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4"                                                                                                                                                                                                                                                      
PRD_001023 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C=CCC2C(=O)NC(C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4"                                                                                                                                                                                                                                                                         
# 
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_001023 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,5R,8S,13R,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide"     
PRD_001023 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentakis(oxidanylidene)-2-(3-phenylprop-2-enyl)-8-[3-(pyrazin-2-ylcarbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide" 
# 
