data_PRDCC_000895
# 
_chem_comp.id                                    PRD_000895 
_chem_comp.name                                  MM-101 
_chem_comp.formula                               "C35 H52 N7 O4" 
_chem_comp.formula_weight                        634.832 
_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_000895 C1  C1  C 0 1 N N N 4.969  17.593 -47.351 -3.056 3.217  -2.643 ALQ 1 CM   polymer 1 1 1  ? ? ? 
PRD_000895 C2  C2  C 0 1 N N N 5.250  17.952 -48.826 -4.307 3.484  -1.804 ALQ 1 CA   polymer 1 1 2  ? ? ? 
PRD_000895 C3  C3  C 0 1 N N N 5.467  19.434 -48.884 -5.438 3.970  -2.713 ALQ 1 CB   polymer 1 1 3  ? ? ? 
PRD_000895 C4  C4  C 0 1 N N N 6.447  17.107 -49.325 -4.730 2.213  -1.113 ALQ 1 C    polymer 1 1 4  ? ? ? 
PRD_000895 O1  O1  O 0 1 N N N 6.721  16.178 -48.588 -5.829 1.745  -1.323 ALQ 1 O    polymer 1 1 5  ? ? ? 
PRD_000895 C5  C5  C 0 1 N N N 8.363  16.546 -51.025 -4.250 0.302  0.321  0XL 2 CA   polymer 1 1 6  ? ? ? 
PRD_000895 C6  C6  C 0 1 N N N 8.503  15.236 -50.022 -3.120 -0.195 1.186  0XL 2 C    polymer 1 1 7  ? ? ? 
PRD_000895 C7  C7  C 0 1 N N N 8.216  16.019 -52.505 -5.511 0.465  1.173  0XL 2 CAZ  polymer 1 1 8  ? ? ? 
PRD_000895 N1  N1  N 0 1 N N N 7.166  17.357 -50.514 -3.885 1.595  -0.263 0XL 2 N    polymer 1 1 9  ? ? ? 
PRD_000895 O2  O2  O 0 1 N N N 7.790  14.268 -50.235 -3.358 -0.873 2.163  0XL 2 O    polymer 1 1 10 ? ? ? 
PRD_000895 C8  C8  C 0 1 N N N 9.656  17.328 -50.788 -4.517 -0.706 -0.798 0XL 2 CBA  polymer 1 1 11 ? ? ? 
PRD_000895 C9  C9  C 0 1 N N N 10.379 17.794 -52.015 -3.257 -0.868 -1.650 0XL 2 CBD  polymer 1 1 12 ? ? ? 
PRD_000895 C10 C10 C 0 1 N N N 8.876  14.702 -52.941 -5.285 1.563  2.214  0XL 2 CBE  polymer 1 1 13 ? ? ? 
PRD_000895 N2  N2  N 0 1 N N N 9.351  15.195 -48.905 -1.846 0.115  0.873  ARG 3 N    polymer 1 1 14 ? ? ? 
PRD_000895 C11 C11 C 0 1 N N S 9.550  14.066 -47.905 -0.743 -0.451 1.654  ARG 3 CA   polymer 1 1 15 ? ? ? 
PRD_000895 C12 C12 C 0 1 N N N 8.263  13.112 -47.696 0.384  0.547  1.727  ARG 3 C    polymer 1 1 16 ? ? ? 
PRD_000895 O3  O3  O 0 1 N N N 8.496  11.934 -47.433 0.340  1.561  1.062  ARG 3 O    polymer 1 1 17 ? ? ? 
PRD_000895 C13 C13 C 0 1 N N N 9.850  14.664 -46.465 -0.246 -1.732 0.981  ARG 3 CB   polymer 1 1 18 ? ? ? 
PRD_000895 C14 C14 C 0 1 N N N 10.176 13.651 -45.340 -1.352 -2.789 1.018  ARG 3 CG   polymer 1 1 19 ? ? ? 
PRD_000895 C15 C15 C 0 1 N N N 10.513 14.287 -43.934 -0.855 -4.070 0.346  ARG 3 CD   polymer 1 1 20 ? ? ? 
PRD_000895 N3  N3  N 0 1 N N N 11.779 15.021 -43.909 -1.914 -5.083 0.382  ARG 3 NE   polymer 1 1 21 ? ? ? 
PRD_000895 C16 C16 C 0 1 N N N 12.953 14.352 -44.340 -1.698 -6.318 -0.164 ARG 3 CZ   polymer 1 1 22 ? ? ? 
PRD_000895 N4  N4  N 0 1 N N N 14.188 14.797 -44.420 -0.525 -6.601 -0.729 ARG 3 NH1  polymer 1 1 23 ? ? ? 
PRD_000895 N5  N5  N 1 1 N N N 12.740 13.009 -44.733 -2.660 -7.238 -0.132 ARG 3 NH2  polymer 1 1 24 ? ? ? 
PRD_000895 N6  N6  N 0 1 N N N 6.938  13.598 -47.802 1.441  0.313  2.530  AC5 4 N    polymer 1 1 25 ? ? ? 
PRD_000895 O4  O4  O 0 1 N N N 4.230  11.388 -48.985 3.477  2.759  1.091  AC5 4 O    polymer 1 1 26 ? ? ? 
PRD_000895 C17 C17 C 0 1 N N N 5.624  12.866 -47.646 2.482  1.332  2.685  AC5 4 CA   polymer 1 1 27 ? ? ? 
PRD_000895 C18 C18 C 0 1 N N N 5.174  12.179 -48.989 3.114  1.632  1.350  AC5 4 C    polymer 1 1 28 ? ? ? 
PRD_000895 C19 C19 C 0 1 N N N 5.631  11.979 -46.419 1.878  2.618  3.285  AC5 4 CB1  polymer 1 1 29 ? ? ? 
PRD_000895 C20 C20 C 0 1 N N N 4.518  13.914 -47.304 3.552  0.844  3.677  AC5 4 CB2  polymer 1 1 30 ? ? ? 
PRD_000895 C21 C21 C 0 1 N N N 5.512  12.984 -45.276 2.151  2.494  4.805  AC5 4 CG1  polymer 1 1 31 ? ? ? 
PRD_000895 C22 C22 C 0 1 N N N 4.546  14.073 -45.789 3.562  1.850  4.846  AC5 4 CG2  polymer 1 1 32 ? ? ? 
PRD_000895 N7  N7  N 0 1 N N N 5.842  12.465 -50.169 3.276  0.646  0.445  0XM 5 NAV  polymer 1 1 33 ? ? ? 
PRD_000895 C23 C23 C 0 1 N N N 5.501  11.878 -51.437 3.974  0.916  -0.814 0XM 5 CBF  polymer 1 1 34 ? ? ? 
PRD_000895 C24 C24 C 0 1 Y N N 4.774  12.778 -52.419 4.626  -0.350 -1.308 0XM 5 CBG  polymer 1 1 35 ? ? ? 
PRD_000895 C25 C25 C 0 1 Y N N 6.184  10.614 -52.016 2.987  1.407  -1.841 0XM 5 CBH  polymer 1 1 36 ? ? ? 
PRD_000895 C26 C26 C 0 1 Y N N 5.468  9.453  -52.336 3.337  2.431  -2.702 0XM 5 CBI  polymer 1 1 37 ? ? ? 
PRD_000895 C27 C27 C 0 1 Y N N 6.107  8.318  -52.835 2.431  2.882  -3.644 0XM 5 CBJ  polymer 1 1 38 ? ? ? 
PRD_000895 C28 C28 C 0 1 Y N N 7.491  8.303  -53.019 1.176  2.309  -3.725 0XM 5 CBK  polymer 1 1 39 ? ? ? 
PRD_000895 C29 C29 C 0 1 Y N N 8.235  9.447  -52.697 0.826  1.285  -2.865 0XM 5 CBL  polymer 1 1 40 ? ? ? 
PRD_000895 C30 C30 C 0 1 Y N N 7.592  10.584 -52.202 1.734  0.830  -1.927 0XM 5 CBM  polymer 1 1 41 ? ? ? 
PRD_000895 C31 C31 C 0 1 Y N N 4.056  12.189 -53.461 3.918  -1.537 -1.308 0XM 5 CBN  polymer 1 1 42 ? ? ? 
PRD_000895 C32 C32 C 0 1 Y N N 3.370  12.972 -54.376 4.514  -2.697 -1.766 0XM 5 CBO  polymer 1 1 43 ? ? ? 
PRD_000895 C33 C33 C 0 1 Y N N 3.380  14.354 -54.257 5.817  -2.670 -2.225 0XM 5 CBP  polymer 1 1 44 ? ? ? 
PRD_000895 C34 C34 C 0 1 Y N N 4.081  14.952 -53.224 6.525  -1.483 -2.226 0XM 5 CBQ  polymer 1 1 45 ? ? ? 
PRD_000895 C35 C35 C 0 1 Y N N 4.764  14.170 -52.304 5.930  -0.323 -1.767 0XM 5 CBR  polymer 1 1 46 ? ? ? 
PRD_000895 H1  H1  H 0 1 N Y N 4.803  16.509 -47.262 -2.251 2.871  -1.995 ALQ 1 HM1  polymer 1 1 47 ? ? ? 
PRD_000895 H2  H2  H 0 1 N N N 5.831  17.884 -46.732 -3.276 2.454  -3.390 ALQ 1 HM2  polymer 1 1 48 ? ? ? 
PRD_000895 H3  H3  H 0 1 N N N 4.073  18.130 -47.007 -2.751 4.137  -3.143 ALQ 1 HM3  polymer 1 1 49 ? ? ? 
PRD_000895 H4  H4  H 0 1 N N N 4.365  17.693 -49.425 -4.088 4.247  -1.058 ALQ 1 HA   polymer 1 1 50 ? ? ? 
PRD_000895 H5  H5  H 0 1 N N N 5.672  19.735 -49.922 -5.657 3.207  -3.460 ALQ 1 HB1  polymer 1 1 51 ? ? ? 
PRD_000895 H6  H6  H 0 1 N N N 4.565  19.951 -48.523 -6.329 4.160  -2.115 ALQ 1 HB2  polymer 1 1 52 ? ? ? 
PRD_000895 H7  H7  H 0 1 N N N 6.323  19.704 -48.249 -5.133 4.889  -3.213 ALQ 1 HB3  polymer 1 1 53 ? ? ? 
PRD_000895 H8  H8  H 0 1 N N N 8.622  16.805 -53.159 -6.349 0.739  0.532  0XL 2 H8   polymer 1 1 54 ? ? ? 
PRD_000895 H9  H9  H 0 1 N N N 7.138  15.906 -52.692 -5.731 -0.475 1.678  0XL 2 H9   polymer 1 1 55 ? ? ? 
PRD_000895 H10 H10 H 0 1 N N N 6.868  18.131 -51.072 -3.036 2.007  -0.038 0XL 2 H    polymer 1 1 56 ? ? ? 
PRD_000895 H11 H11 H 0 1 N N N 10.341 16.681 -50.220 -4.789 -1.668 -0.363 0XL 2 H14  polymer 1 1 57 ? ? ? 
PRD_000895 H12 H12 H 0 1 N N N 9.407  18.215 -50.187 -5.334 -0.347 -1.424 0XL 2 H15  polymer 1 1 58 ? ? ? 
PRD_000895 H13 H13 H 0 1 N N N 11.287 18.341 -51.721 -3.447 -1.587 -2.447 0XL 2 H20  polymer 1 1 59 ? ? ? 
PRD_000895 H14 H14 H 0 1 N N N 10.657 16.925 -52.629 -2.985 0.094  -2.085 0XL 2 H21  polymer 1 1 60 ? ? ? 
PRD_000895 H15 H15 H 0 1 N N N 9.723  18.459 -52.596 -2.440 -1.228 -1.024 0XL 2 H22  polymer 1 1 61 ? ? ? 
PRD_000895 H16 H16 H 0 1 N N N 8.655  14.514 -54.002 -5.064 2.503  1.709  0XL 2 H23  polymer 1 1 62 ? ? ? 
PRD_000895 H17 H17 H 0 1 N N N 9.965  14.773 -52.800 -6.183 1.679  2.821  0XL 2 H24  polymer 1 1 63 ? ? ? 
PRD_000895 H18 H18 H 0 1 N N N 8.481  13.875 -52.333 -4.446 1.289  2.855  0XL 2 H25  polymer 1 1 64 ? ? ? 
PRD_000895 H19 H19 H 0 1 N N N 9.897  16.017 -48.745 -1.660 0.711  0.132  ARG 3 H    polymer 1 1 65 ? ? ? 
PRD_000895 H20 H20 H 0 1 N N N 10.401 13.442 -48.215 -1.090 -0.680 2.661  ARG 3 HA   polymer 1 1 66 ? ? ? 
PRD_000895 H21 H21 H 0 1 N N N 10.710 15.343 -46.560 0.018  -1.520 -0.055 ARG 3 HB2  polymer 1 1 67 ? ? ? 
PRD_000895 H22 H22 H 0 1 N N N 8.964  15.235 -46.151 0.631  -2.104 1.511  ARG 3 HB3  polymer 1 1 68 ? ? ? 
PRD_000895 H23 H23 H 0 1 N N N 9.305  12.991 -45.214 -1.616 -3.002 2.054  ARG 3 HG2  polymer 1 1 69 ? ? ? 
PRD_000895 H24 H24 H 0 1 N N N 11.044 13.056 -45.660 -2.229 -2.417 0.489  ARG 3 HG3  polymer 1 1 70 ? ? ? 
PRD_000895 H25 H25 H 0 1 N N N 9.704  14.981 -43.664 -0.591 -3.858 -0.690 ARG 3 HD2  polymer 1 1 71 ? ? ? 
PRD_000895 H26 H26 H 0 1 N N N 10.566 13.478 -43.190 0.022  -4.443 0.876  ARG 3 HD3  polymer 1 1 72 ? ? ? 
PRD_000895 H27 H27 H 0 1 N N N 11.815 15.970 -43.596 -2.768 -4.877 0.793  ARG 3 HE   polymer 1 1 73 ? ? ? 
PRD_000895 H28 H28 H 0 0 N N N 14.917 14.194 -44.745 0.176  -5.931 -0.752 ARG 3 HH11 polymer 1 1 74 ? ? ? 
PRD_000895 H29 H29 H 0 0 N N N 14.398 15.738 -44.156 -0.371 -7.477 -1.116 ARG 3 HH12 polymer 1 1 75 ? ? ? 
PRD_000895 H30 H30 H 0 0 N N N 13.508 12.453 -45.050 -3.514 -7.032 0.279  ARG 3 HH21 polymer 1 1 76 ? ? ? 
PRD_000895 H31 H31 H 0 0 N N N 11.821 12.616 -44.693 -2.507 -8.114 -0.519 ARG 3 HH22 polymer 1 1 77 ? ? ? 
PRD_000895 H32 H32 H 0 1 N N N 6.859  14.573 -48.012 1.511  -0.529 3.005  AC5 4 H    polymer 1 1 78 ? ? ? 
PRD_000895 H33 H33 H 0 0 N N N 4.778  11.285 -46.427 2.375  3.499  2.878  AC5 4 HB11 polymer 1 1 79 ? ? ? 
PRD_000895 H34 H34 H 0 0 N N N 6.568  11.407 -46.348 0.806  2.662  3.093  AC5 4 HB12 polymer 1 1 80 ? ? ? 
PRD_000895 H35 H35 H 0 0 N N N 4.737  14.874 -47.793 3.297  -0.151 4.043  AC5 4 HB21 polymer 1 1 81 ? ? ? 
PRD_000895 H36 H36 H 0 0 N N N 3.533  13.551 -47.632 4.529  0.825  3.194  AC5 4 HB22 polymer 1 1 82 ? ? ? 
PRD_000895 H37 H37 H 0 0 N N N 5.103  12.499 -44.377 2.161  3.477  5.277  AC5 4 HG11 polymer 1 1 83 ? ? ? 
PRD_000895 H38 H38 H 0 0 N N N 6.495  13.420 -45.042 1.416  1.844  5.278  AC5 4 HG12 polymer 1 1 84 ? ? ? 
PRD_000895 H39 H39 H 0 0 N N N 4.914  15.073 -45.514 3.718  1.334  5.793  AC5 4 HG21 polymer 1 1 85 ? ? ? 
PRD_000895 H40 H40 H 0 0 N N N 3.541  13.924 -45.368 4.331  2.607  4.692  AC5 4 HG22 polymer 1 1 86 ? ? ? 
PRD_000895 H41 H41 H 0 1 N N N 6.602  13.114 -50.137 2.929  -0.241 0.627  0XM 5 H12  polymer 1 1 87 ? ? ? 
PRD_000895 H42 H42 H 0 1 N N N 4.600  11.357 -51.082 4.737  1.677  -0.650 0XM 5 H26  polymer 1 1 88 ? ? ? 
PRD_000895 H43 H43 H 0 1 N N N 4.398  9.437  -52.193 4.318  2.878  -2.638 0XM 5 H27  polymer 1 1 89 ? ? ? 
PRD_000895 H44 H44 H 0 1 N N N 5.525  7.442  -53.082 2.704  3.681  -4.316 0XM 5 H28  polymer 1 1 90 ? ? ? 
PRD_000895 H45 H45 H 0 1 N N N 7.982  7.422  -53.404 0.468  2.661  -4.461 0XM 5 H29  polymer 1 1 91 ? ? ? 
PRD_000895 H46 H46 H 0 1 N N N 9.307  9.449  -52.832 -0.155 0.837  -2.928 0XM 5 H30  polymer 1 1 92 ? ? ? 
PRD_000895 H47 H47 H 0 1 N N N 8.177  11.458 -51.956 1.461  0.030  -1.254 0XM 5 H31  polymer 1 1 93 ? ? ? 
PRD_000895 H48 H48 H 0 1 N N N 4.035  11.113 -53.555 2.899  -1.558 -0.949 0XM 5 H32  polymer 1 1 94 ? ? ? 
PRD_000895 H49 H49 H 0 1 N N N 2.826  12.505 -55.184 3.961  -3.625 -1.765 0XM 5 H33  polymer 1 1 95 ? ? ? 
PRD_000895 H50 H50 H 0 1 N N N 2.842  14.962 -54.969 6.283  -3.577 -2.582 0XM 5 H34  polymer 1 1 96 ? ? ? 
PRD_000895 H51 H51 H 0 1 N N N 4.096  16.028 -53.134 7.544  -1.461 -2.584 0XM 5 H35  polymer 1 1 97 ? ? ? 
PRD_000895 H52 H52 H 0 1 N N N 5.294  14.643 -51.490 6.481  0.606  -1.771 0XM 5 H36  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_000895 C1  C2  SING N N 1   
PRD_000895 C1  H1  SING N N 2   
PRD_000895 C1  H2  SING N N 3   
PRD_000895 C1  H3  SING N N 4   
PRD_000895 C2  C3  SING N N 5   
PRD_000895 C2  C4  SING N N 6   
PRD_000895 C2  H4  SING N N 7   
PRD_000895 C3  H5  SING N N 8   
PRD_000895 C3  H6  SING N N 9   
PRD_000895 C3  H7  SING N N 10  
PRD_000895 C4  O1  DOUB N N 11  
PRD_000895 C10 C7  SING N N 12  
PRD_000895 C7  C5  SING N N 13  
PRD_000895 C9  C8  SING N N 14  
PRD_000895 C5  C8  SING N N 15  
PRD_000895 C5  N1  SING N N 16  
PRD_000895 C5  C6  SING N N 17  
PRD_000895 O2  C6  DOUB N N 18  
PRD_000895 C7  H8  SING N N 19  
PRD_000895 C7  H9  SING N N 20  
PRD_000895 N1  H10 SING N N 21  
PRD_000895 C8  H11 SING N N 22  
PRD_000895 C8  H12 SING N N 23  
PRD_000895 C9  H13 SING N N 24  
PRD_000895 C9  H14 SING N N 25  
PRD_000895 C9  H15 SING N N 26  
PRD_000895 C10 H16 SING N N 27  
PRD_000895 C10 H17 SING N N 28  
PRD_000895 C10 H18 SING N N 29  
PRD_000895 N2  C11 SING N N 30  
PRD_000895 N2  H19 SING N N 31  
PRD_000895 C11 C12 SING N N 32  
PRD_000895 C11 C13 SING N N 33  
PRD_000895 C11 H20 SING N N 34  
PRD_000895 C12 O3  DOUB N N 35  
PRD_000895 C13 C14 SING N N 36  
PRD_000895 C13 H21 SING N N 37  
PRD_000895 C13 H22 SING N N 38  
PRD_000895 C14 C15 SING N N 39  
PRD_000895 C14 H23 SING N N 40  
PRD_000895 C14 H24 SING N N 41  
PRD_000895 C15 N3  SING N N 42  
PRD_000895 C15 H25 SING N N 43  
PRD_000895 C15 H26 SING N N 44  
PRD_000895 N3  C16 SING N N 45  
PRD_000895 N3  H27 SING N N 46  
PRD_000895 C16 N4  SING N N 47  
PRD_000895 C16 N5  DOUB N N 48  
PRD_000895 N4  H28 SING N N 49  
PRD_000895 N4  H29 SING N N 50  
PRD_000895 N5  H30 SING N N 51  
PRD_000895 N5  H31 SING N N 52  
PRD_000895 N6  C17 SING N N 53  
PRD_000895 N6  H32 SING N N 54  
PRD_000895 O4  C18 DOUB N N 55  
PRD_000895 C17 C18 SING N N 56  
PRD_000895 C17 C19 SING N N 57  
PRD_000895 C17 C20 SING N N 58  
PRD_000895 C19 C21 SING N N 59  
PRD_000895 C19 H33 SING N N 60  
PRD_000895 C19 H34 SING N N 61  
PRD_000895 C20 C22 SING N N 62  
PRD_000895 C20 H35 SING N N 63  
PRD_000895 C20 H36 SING N N 64  
PRD_000895 C21 C22 SING N N 65  
PRD_000895 C21 H37 SING N N 66  
PRD_000895 C21 H38 SING N N 67  
PRD_000895 C22 H39 SING N N 68  
PRD_000895 C22 H40 SING N N 69  
PRD_000895 C32 C33 DOUB Y N 70  
PRD_000895 C32 C31 SING Y N 71  
PRD_000895 C33 C34 SING Y N 72  
PRD_000895 C31 C24 DOUB Y N 73  
PRD_000895 C34 C35 DOUB Y N 74  
PRD_000895 C28 C27 DOUB Y N 75  
PRD_000895 C28 C29 SING Y N 76  
PRD_000895 C27 C26 SING Y N 77  
PRD_000895 C29 C30 DOUB Y N 78  
PRD_000895 C24 C35 SING Y N 79  
PRD_000895 C24 C23 SING N N 80  
PRD_000895 C26 C25 DOUB Y N 81  
PRD_000895 C30 C25 SING Y N 82  
PRD_000895 C25 C23 SING N N 83  
PRD_000895 C23 N7  SING N N 84  
PRD_000895 N7  H41 SING N N 85  
PRD_000895 C23 H42 SING N N 86  
PRD_000895 C26 H43 SING N N 87  
PRD_000895 C27 H44 SING N N 88  
PRD_000895 C28 H45 SING N N 89  
PRD_000895 C29 H46 SING N N 90  
PRD_000895 C30 H47 SING N N 91  
PRD_000895 C31 H48 SING N N 92  
PRD_000895 C32 H49 SING N N 93  
PRD_000895 C33 H50 SING N N 94  
PRD_000895 C34 H51 SING N N 95  
PRD_000895 C35 H52 SING N N 96  
PRD_000895 C4  N1  SING N N 97  
PRD_000895 C6  N2  SING N N 98  
PRD_000895 C12 N6  SING N N 99  
PRD_000895 C18 N7  SING N N 100 
# 
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_000895 SMILES           ACDLabs              12.01 "O=C(NC3(C(=O)NC(c1ccccc1)c2ccccc2)CCCC3)C(NC(=O)C(NC(=O)C(C)C)(CC)CC)CCCNC(=[NH2+])/N"                                                                                                                                                                              
PRD_000895 InChI            InChI                1.03  "InChI=1S/C35H51N7O4/c1-5-34(6-2,41-29(43)24(3)4)31(45)39-27(20-15-23-38-33(36)37)30(44)42-35(21-13-14-22-35)32(46)40-28(25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,24,27-28H,5-6,13-15,20-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,43)(H,42,44)(H4,36,37,38)/p+1" 
PRD_000895 InChIKey         InChI                1.03  BCIPILGGOSCOMC-UHFFFAOYSA-O                                                                                                                                                                                                                                          
PRD_000895 SMILES_CANONICAL CACTVS               3.370 "CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3"                                                                                                                                                                          
PRD_000895 SMILES           CACTVS               3.370 "CCC(CC)(NC(=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3"                                                                                                                                                                            
PRD_000895 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)(C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3)NC(=O)C(C)C"                                                                                                                                                                          
PRD_000895 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(CC)(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccccc2)c3ccccc3)NC(=O)C(C)C"                                                                                                                                                                               
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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_000895 "SYSTEMATIC NAME" ACDLabs              12.01 "amino{[(4R)-5-({1-[(diphenylmethyl)carbamoyl]cyclopentyl}amino)-4-({2-ethyl-2-[(2-methylpropanoyl)amino]butanoyl}amino)-5-oxopentyl]amino}methaniminium"                   
PRD_000895 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-5-[[1-[(diphenylmethyl)carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
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