data_P11
# 
_chem_comp.id                                    P11 
_chem_comp.name                                  "IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H56 N17 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-04-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        914.992 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P11 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LEJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
P11 C2   C2   C 0 1 Y N N 12.931  1.681  5.684  15.546  -4.581 -0.287 C2   P11 1   
P11 N3   N3   N 0 1 Y N N 13.080  0.572  4.873  16.774  -5.054 -0.275 N3   P11 2   
P11 C4   C4   C 0 1 Y N N 13.852  -0.332 5.603  16.735  -6.379 -0.397 C4   P11 3   
P11 C5   C5   C 0 1 Y N N 14.144  0.209  6.845  15.438  -6.762 -0.484 C5   P11 4   
P11 N2   N2   N 0 1 Y N N 13.633  1.480  6.878  14.683  -5.634 -0.412 N2   P11 5   
P11 C3   C3   C 0 1 N N N 13.794  2.431  8.002  13.220  -5.559 -0.464 C3   P11 6   
P11 C1   C1   C 0 1 N N N 12.232  2.929  5.294  15.166  -3.162 -0.175 C1   P11 7   
P11 O1   O1   O 0 1 N N N 12.269  3.909  6.034  13.993  -2.843 -0.199 O1   P11 8   
P11 N1   N1   N 0 1 N N N 11.587  2.925  4.117  16.119  -2.217 -0.045 N1   P11 9   
P11 C7   C7   C 0 1 Y N N 9.879   5.361  2.033  14.548  1.016  0.177  C7   P11 10  
P11 C8   C8   C 0 1 Y N N 10.185  4.037  2.383  14.450  -0.353 0.043  C8   P11 11  
P11 C9   C9   C 0 1 Y N N 11.029  4.051  3.508  15.756  -0.863 0.062  C9   P11 12  
P11 C10  C10  C 0 1 Y N N 11.203  5.394  3.836  16.609  0.187  0.196  C10  P11 13  
P11 N5   N5   N 0 1 Y N N 10.519  6.177  2.950  15.884  1.333  0.267  N5   P11 14  
P11 C11  C11  C 0 1 N N N 10.597  7.656  2.937  16.433  2.683  0.414  C11  P11 15  
P11 C6   C6   C 0 1 N N N 9.086   5.863  0.883  13.429  1.964  0.211  C6   P11 16  
P11 O2   O2   O 0 1 N N N 8.943   7.081  0.689  13.647  3.162  0.229  O2   P11 17  
P11 N4   N4   N 0 1 N N N 8.571   4.986  0.014  12.161  1.510  0.223  N4   P11 18  
P11 C13  C13  C 0 1 N N N 7.785   5.411  -1.138 11.043  2.454  0.144  C13  P11 19  
P11 C14  C14  C 0 1 N N N 6.845   4.307  -1.619 9.722   1.684  0.177  C14  P11 20  
P11 C12  C12  C 0 1 N N N 6.004   4.730  -2.823 8.572   2.655  0.095  C12  P11 21  
P11 O3   O3   O 0 1 N N N 6.108   5.866  -3.290 8.789   3.846  0.018  O3   P11 22  
P11 N6   N6   N 0 1 N N N 5.179   3.791  -3.327 7.304   2.200  0.107  N6   P11 23  
P11 C16  C16  C 0 1 Y N N 2.736   3.486  -5.903 4.220   3.886  -0.052 C16  P11 24  
P11 N9   N9   N 0 1 Y N N 3.289   3.079  -4.700 4.939   2.785  0.028  N9   P11 25  
P11 C18  C18  C 0 1 Y N N 4.334   3.935  -4.432 6.233   3.105  0.031  C18  P11 26  
P11 C19  C19  C 0 1 Y N N 4.387   4.903  -5.431 6.338   4.460  -0.059 C19  P11 27  
P11 N8   N8   N 0 1 Y N N 3.422   4.603  -6.356 5.071   4.954  -0.111 N8   P11 28  
P11 C17  C17  C 0 1 N N N 3.190   5.380  -7.594 4.691   6.365  -0.212 C17  P11 29  
P11 C15  C15  C 0 1 N N N 1.647   2.797  -6.635 2.749   3.955  -0.079 C15  P11 30  
P11 O4   O4   O 0 1 N N N 1.406   3.067  -7.825 2.192   5.033  -0.160 O4   P11 31  
P11 N7   N7   N 0 1 N N N 0.977   1.862  -5.969 2.021   2.823  -0.014 N7   P11 32  
P11 C21  C21  C 0 1 N N N 0.033   0.955  -6.615 0.557   2.891  -0.040 C21  P11 33  
P11 C22  C22  C 0 1 N N N -0.478  -0.090 -5.623 -0.021  1.477  0.046  C22  P11 34  
P11 C20  C20  C 0 1 N N N -1.413  -1.143 -6.231 -1.526  1.547  0.019  C20  P11 35  
P11 O5   O5   O 0 1 N N N -1.604  -1.197 -7.453 -2.082  2.622  -0.062 O5   P11 36  
P11 N10  N10  N 0 1 N N N -2.022  -1.939 -5.338 -2.254  0.415  0.084  N10  P11 37  
P11 C24  C24  C 0 1 Y N N -4.717  -4.283 -5.328 -5.730  -0.125 0.068  C24  P11 38  
P11 N13  N13  N 0 1 Y N N -3.933  -3.316 -4.705 -4.488  -0.561 0.110  N13  P11 39  
P11 C26  C26  C 0 1 Y N N -2.980  -2.915 -5.635 -3.656  0.480  0.059  C26  P11 40  
P11 C27  C27  C 0 1 Y N N -3.178  -3.637 -6.805 -4.400  1.617  -0.029 C27  P11 41  
P11 N12  N12  N 0 1 Y N N -4.253  -4.460 -6.618 -5.708  1.238  -0.023 N12  P11 42  
P11 C25  C25  C 0 1 N N N -4.787  -5.359 -7.662 -6.872  2.124  -0.101 C25  P11 43  
P11 C23  C23  C 0 1 N N N -5.822  -5.051 -4.696 -6.939  -0.966 0.107  C23  P11 44  
P11 O6   O6   O 0 1 N N N -6.334  -5.989 -5.306 -8.040  -0.451 0.055  O6   P11 45  
P11 N11  N11  N 0 1 N N N -6.235  -4.663 -3.465 -6.826  -2.306 0.198  N11  P11 46  
P11 C29  C29  C 0 1 Y N N -8.714  -5.815 -1.068 -10.118 -3.765 0.247  C29  P11 47  
P11 C30  C30  C 0 1 Y N N -7.902  -4.805 -1.627 -9.305  -2.653 0.191  C30  P11 48  
P11 C31  C31  C 0 1 Y N N -7.184  -5.353 -2.692 -7.980  -3.108 0.235  C31  P11 49  
P11 C32  C32  C 0 1 Y N N -7.559  -6.679 -2.785 -8.010  -4.464 0.326  C32  P11 50  
P11 N15  N15  N 0 1 Y N N -8.444  -6.978 -1.784 -9.306  -4.873 0.334  N15  P11 51  
P11 C33  C33  C 0 1 N N N -8.958  -8.340 -1.509 -9.763  -6.262 0.421  C33  P11 52  
P11 C28  C28  C 0 1 N N N -9.676  -5.746 0.059  -11.585 -3.767 0.225  C28  P11 53  
P11 O7   O7   O 0 1 N N N -10.192 -6.763 0.523  -12.194 -4.808 0.386  O7   P11 54  
P11 N14  N14  N 0 1 N N N -9.991  -4.540 0.544  -12.257 -2.617 0.027  N14  P11 55  
P11 C35  C35  C 0 1 N N N -11.040 -4.302 1.532  -13.719 -2.598 0.117  C35  P11 56  
P11 C36  C36  C 0 1 N N N -10.458 -4.337 2.944  -14.229 -1.179 -0.148 C36  P11 57  
P11 C34  C34  C 0 1 N N N -11.547 -4.101 3.974  -15.733 -1.160 -0.055 C34  P11 58  
P11 O8   O8   O 0 1 N N N -12.238 -5.042 4.350  -16.338 -2.180 0.198  O8   P11 59  
P11 N16  N16  N 0 1 N N N -11.667 -2.839 4.403  -16.405 -0.009 -0.253 N16  P11 60  
P11 C37  C37  C 0 1 N N N -12.748 -2.313 5.218  -17.867 0.010  -0.163 C37  P11 61  
P11 C38  C38  C 0 1 N N N -13.674 -1.534 4.278  -18.376 1.428  -0.428 C38  P11 62  
P11 C39  C39  C 0 1 N N N -14.842 -0.742 4.887  -19.903 1.448  -0.334 C39  P11 63  
P11 N17  N17  N 1 1 N N N -14.420 0.520  5.523  -20.392 2.809  -0.588 N17  P11 64  
P11 C40  C40  C 0 1 N N N -14.103 0.368  6.959  -21.861 2.805  -0.616 C40  P11 65  
P11 C41  C41  C 0 1 N N N -15.524 1.505  5.421  -19.925 3.705  0.479  C41  P11 66  
P11 H4   H4   H 0 1 N N N 14.120  -1.298 5.172  17.591  -7.036 -0.422 H4   P11 67  
P11 H5   H5   H 0 1 N N N 14.705  -0.209 7.656  15.073  -7.773 -0.591 H5   P11 68  
P11 H31  1H3  H 0 1 N N N 12.824  2.665  8.449  12.817  -5.634 0.546  H31  P11 69  
P11 H32A 2H3  H 0 0 N N N 14.243  3.340  7.634  12.920  -4.609 -0.906 H32A P11 70  
P11 H33  3H3  H 0 1 N N N 14.449  2.024  8.772  12.836  -6.380 -1.070 H33  P11 71  
P11 HN1  HN1  H 0 1 N N N 11.490  2.043  3.633  17.055  -2.472 -0.026 HN1  P11 72  
P11 H8   H8   H 0 1 N N N 9.846   3.153  1.855  13.539  -0.925 -0.053 H8   P11 73  
P11 H10  H10  H 0 1 N N N 11.784  5.811  4.629  17.687  0.120  0.240  H10  P11 74  
P11 H111 1H11 H 0 0 N N N 11.043  7.982  1.996  16.681  3.084  -0.569 H111 P11 75  
P11 H112 2H11 H 0 0 N N N 11.215  8.019  3.756  15.694  3.326  0.893  H112 P11 76  
P11 H113 3H11 H 0 0 N N N 9.586   8.066  3.049  17.333  2.644  1.028  H113 P11 77  
P11 HN4  HN4  H 0 1 N N N 8.727   3.992  0.147  11.987  0.557  0.285  HN4  P11 78  
P11 H131 1H13 H 0 0 N N N 7.202   6.296  -0.881 11.086  3.139  0.991  H131 P11 79  
P11 H132 2H13 H 0 0 N N N 8.460   5.665  -1.947 11.111  3.020  -0.785 H132 P11 80  
P11 H141 1H14 H 0 0 N N N 7.434   3.439  -1.907 9.679   0.999  -0.670 H141 P11 81  
P11 H142 2H14 H 0 0 N N N 6.179   4.051  -0.798 9.654   1.118  1.106  H142 P11 82  
P11 HN6  HN6  H 0 1 N N N 5.175   2.886  -2.865 7.130   1.248  0.169  HN6  P11 83  
P11 H19  H19  H 0 1 N N N 5.077   5.728  -5.552 7.253   5.033  -0.083 H19  P11 84  
P11 H171 1H17 H 0 0 N N N 3.670   6.370  -7.508 4.612   6.646  -1.262 H171 P11 85  
P11 H172 2H17 H 0 0 N N N 2.133   5.536  -7.766 3.729   6.518  0.278  H172 P11 86  
P11 H173 3H17 H 0 0 N N N 3.619   4.843  -8.436 5.448   6.981  0.273  H173 P11 87  
P11 HN7  HN7  H 0 1 N N N 1.161   1.761  -4.972 2.465   1.963  0.051  HN7  P11 88  
P11 H211 1H21 H 0 0 N N N -0.795  1.537  -7.030 0.206   3.480  0.807  H211 P11 89  
P11 H212 2H21 H 0 0 N N N 0.541   0.449  -7.447 0.232   3.360  -0.969 H212 P11 90  
P11 H221 1H22 H 0 0 N N N 0.378   -0.587 -5.170 0.331   0.888  -0.801 H221 P11 91  
P11 H222 2H22 H 0 0 N N N -1.017  0.439  -4.842 0.304   1.008  0.975  H222 P11 92  
P11 H10N NH10 H 0 0 N N N -1.781  -1.818 -4.362 -1.810  -0.445 0.149  H10N P11 93  
P11 H27  H27  H 0 1 N N N -2.623  -3.596 -7.735 -4.025  2.628  -0.091 H27  P11 94  
P11 H251 1H25 H 0 0 N N N -4.104  -5.349 -8.524 -7.145  2.275  -1.145 H251 P11 95  
P11 H252 2H25 H 0 0 N N N -5.779  -5.003 -7.966 -7.709  1.672  0.432  H252 P11 96  
P11 H253 3H25 H 0 0 N N N -4.835  -6.383 -7.262 -6.628  3.084  0.354  H253 P11 97  
P11 H11N NH11 H 0 0 N N N -5.812  -3.844 -3.047 -5.948  -2.716 0.239  H11N P11 98  
P11 H30  H30  H 0 1 N N N -7.827  -3.787 -1.289 -9.628  -1.625 0.118  H30  P11 99  
P11 H32  H32  H 0 1 N N N -7.178  -7.440 -3.454 -7.147  -5.111 0.382  H32  P11 100 
P11 H331 1H33 H 0 0 N N N -10.028 -8.381 -1.721 -9.825  -6.559 1.468  H331 P11 101 
P11 H332 2H33 H 0 0 N N N -8.431  -9.055 -2.130 -10.746 -6.351 -0.041 H332 P11 102 
P11 H333 3H33 H 0 0 N N N -8.777  -8.612 -0.475 -9.057  -6.910 -0.099 H333 P11 103 
P11 H14N NH14 H 0 0 N N N -9.641  -3.727 0.064  -11.773 -1.801 -0.176 H14N P11 104 
P11 H351 1H35 H 0 0 N N N -11.821 -5.063 1.463  -14.138 -3.278 -0.624 H351 P11 105 
P11 H352 2H35 H 0 0 N N N -11.479 -3.319 1.355  -14.026 -2.913 1.114  H352 P11 106 
P11 H361 1H36 H 0 0 N N N -9.943  -5.289 3.128  -13.810 -0.499 0.593  H361 P11 107 
P11 H362 2H36 H 0 0 N N N -9.708  -3.554 3.001  -13.922 -0.864 -1.145 H362 P11 108 
P11 H16N NH16 H 0 0 N N N -11.032 -2.133 4.030  -15.921 0.807  -0.456 H16N P11 109 
P11 H371 1H37 H 0 0 N N N -12.306 -1.669 5.973  -18.286 -0.671 -0.904 H371 P11 110 
P11 H372 2H37 H 0 0 N N N -13.300 -3.111 5.712  -18.174 -0.306 0.834  H372 P11 111 
P11 H381 1H38 H 0 0 N N N -13.078 -0.835 3.699  -17.958 2.109  0.313  H381 P11 112 
P11 H382 2H38 H 0 0 N N N -14.101 -2.255 3.562  -18.070 1.744  -1.425 H382 P11 113 
P11 H391 1H39 H 0 0 N N N -15.402 -1.370 5.585  -20.322 0.767  -1.075 H391 P11 114 
P11 H392 2H39 H 0 0 N N N -15.492 -0.517 4.042  -20.210 1.132  0.663  H392 P11 115 
P11 H17N NH17 H 0 0 N N N -13.611 0.869  5.024  -20.040 3.133  -1.477 H17N P11 116 
P11 H401 1H40 H 0 0 N N N -14.974 0.016  7.513  -22.242 2.456  0.343  H401 P11 117 
P11 H402 2H40 H 0 0 N N N -13.794 1.323  7.359  -22.224 3.816  -0.805 H402 P11 118 
P11 H403 3H40 H 0 0 N N N -13.294 -0.350 7.099  -22.207 2.141  -1.408 H403 P11 119 
P11 H411 1H41 H 0 0 N N N -15.196 2.461  5.797  -18.836 3.708  0.500  H411 P11 120 
P11 H412 2H41 H 0 0 N N N -15.818 1.633  4.380  -20.288 4.715  0.290  H412 P11 121 
P11 H413 3H41 H 0 0 N N N -16.371 1.185  6.017  -20.306 3.355  1.439  H413 P11 122 
# 
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 
P11 C2  N3   DOUB Y N 1   
P11 C2  N2   SING Y N 2   
P11 C2  C1   SING N N 3   
P11 N3  C4   SING Y N 4   
P11 C4  C5   DOUB Y N 5   
P11 C4  H4   SING N N 6   
P11 C5  N2   SING Y N 7   
P11 C5  H5   SING N N 8   
P11 N2  C3   SING N N 9   
P11 C3  H31  SING N N 10  
P11 C3  H32A SING N N 11  
P11 C3  H33  SING N N 12  
P11 C1  O1   DOUB N N 13  
P11 C1  N1   SING N N 14  
P11 N1  C9   SING N N 15  
P11 N1  HN1  SING N N 16  
P11 C7  C8   DOUB Y N 17  
P11 C7  N5   SING Y N 18  
P11 C7  C6   SING N N 19  
P11 C8  C9   SING Y N 20  
P11 C8  H8   SING N N 21  
P11 C9  C10  DOUB Y N 22  
P11 C10 N5   SING Y N 23  
P11 C10 H10  SING N N 24  
P11 N5  C11  SING N N 25  
P11 C11 H111 SING N N 26  
P11 C11 H112 SING N N 27  
P11 C11 H113 SING N N 28  
P11 C6  O2   DOUB N N 29  
P11 C6  N4   SING N N 30  
P11 N4  C13  SING N N 31  
P11 N4  HN4  SING N N 32  
P11 C13 C14  SING N N 33  
P11 C13 H131 SING N N 34  
P11 C13 H132 SING N N 35  
P11 C14 C12  SING N N 36  
P11 C14 H141 SING N N 37  
P11 C14 H142 SING N N 38  
P11 C12 O3   DOUB N N 39  
P11 C12 N6   SING N N 40  
P11 N6  C18  SING N N 41  
P11 N6  HN6  SING N N 42  
P11 C16 N9   DOUB Y N 43  
P11 C16 N8   SING Y N 44  
P11 C16 C15  SING N N 45  
P11 N9  C18  SING Y N 46  
P11 C18 C19  DOUB Y N 47  
P11 C19 N8   SING Y N 48  
P11 C19 H19  SING N N 49  
P11 N8  C17  SING N N 50  
P11 C17 H171 SING N N 51  
P11 C17 H172 SING N N 52  
P11 C17 H173 SING N N 53  
P11 C15 O4   DOUB N N 54  
P11 C15 N7   SING N N 55  
P11 N7  C21  SING N N 56  
P11 N7  HN7  SING N N 57  
P11 C21 C22  SING N N 58  
P11 C21 H211 SING N N 59  
P11 C21 H212 SING N N 60  
P11 C22 C20  SING N N 61  
P11 C22 H221 SING N N 62  
P11 C22 H222 SING N N 63  
P11 C20 O5   DOUB N N 64  
P11 C20 N10  SING N N 65  
P11 N10 C26  SING N N 66  
P11 N10 H10N SING N N 67  
P11 C24 N13  DOUB Y N 68  
P11 C24 N12  SING Y N 69  
P11 C24 C23  SING N N 70  
P11 N13 C26  SING Y N 71  
P11 C26 C27  DOUB Y N 72  
P11 C27 N12  SING Y N 73  
P11 C27 H27  SING N N 74  
P11 N12 C25  SING N N 75  
P11 C25 H251 SING N N 76  
P11 C25 H252 SING N N 77  
P11 C25 H253 SING N N 78  
P11 C23 O6   DOUB N N 79  
P11 C23 N11  SING N N 80  
P11 N11 C31  SING N N 81  
P11 N11 H11N SING N N 82  
P11 C29 C30  DOUB Y N 83  
P11 C29 N15  SING Y N 84  
P11 C29 C28  SING N N 85  
P11 C30 C31  SING Y N 86  
P11 C30 H30  SING N N 87  
P11 C31 C32  DOUB Y N 88  
P11 C32 N15  SING Y N 89  
P11 C32 H32  SING N N 90  
P11 N15 C33  SING N N 91  
P11 C33 H331 SING N N 92  
P11 C33 H332 SING N N 93  
P11 C33 H333 SING N N 94  
P11 C28 O7   DOUB N N 95  
P11 C28 N14  SING N N 96  
P11 N14 C35  SING N N 97  
P11 N14 H14N SING N N 98  
P11 C35 C36  SING N N 99  
P11 C35 H351 SING N N 100 
P11 C35 H352 SING N N 101 
P11 C36 C34  SING N N 102 
P11 C36 H361 SING N N 103 
P11 C36 H362 SING N N 104 
P11 C34 O8   DOUB N N 105 
P11 C34 N16  SING N N 106 
P11 N16 C37  SING N N 107 
P11 N16 H16N SING N N 108 
P11 C37 C38  SING N N 109 
P11 C37 H371 SING N N 110 
P11 C37 H372 SING N N 111 
P11 C38 C39  SING N N 112 
P11 C38 H381 SING N N 113 
P11 C38 H382 SING N N 114 
P11 C39 N17  SING N N 115 
P11 C39 H391 SING N N 116 
P11 C39 H392 SING N N 117 
P11 N17 C40  SING N N 118 
P11 N17 C41  SING N N 119 
P11 N17 H17N SING N N 120 
P11 C40 H401 SING N N 121 
P11 C40 H402 SING N N 122 
P11 C40 H403 SING N N 123 
P11 C41 H411 SING N N 124 
P11 C41 H412 SING N N 125 
P11 C41 H413 SING N N 126 
# 
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 
P11 SMILES           ACDLabs              10.04 O=C(c3nc(NC(=O)CCNC(=O)c2cc(NC(=O)c1nccn1C)cn2C)cn3C)NCCC(=O)Nc5nc(C(=O)Nc4cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c4)C)n(c5)C 
P11 InChI            InChI                1.02b 
;InChI=1/C41H55N17O8/c1-53(2)17-8-12-42-31(59)9-13-44-37(62)28-20-26(22-56(28)5)48-41(66)36-52-30(24-58(36)7)50-33(61)11-15-46-39(64)35-51-29(23-57(35)6)49-32(60)10-14-45-38(63)27-19-25(21-55(27)4)47-40(65)34-43-16-18-54(34)3/h16,18-24H,8-15,17H2,1-7H3,(H,42,59)(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,60)(H,50,61)/p+1/fC41H56N17O8/h42,44-50,53H/q+1
;
P11 InChIKey         InChI                1.02b XZTAUBIMIILCRT-GHBWQBDXCR 
P11 SMILES_CANONICAL CACTVS               3.341 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C 
P11 SMILES           CACTVS               3.341 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C 
P11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C 
P11 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C 
# 
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 
P11 "SYSTEMATIC NAME" ACDLabs              10.04 
;N,N-dimethyl-3-{[3-({[1-methyl-4-({[1-methyl-4-({3-[({1-methyl-4-[(3-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}propanoyl)amino]-1H-imidazol-2-yl}carbonyl)amino]propanoyl}amino)-1H-imidazol-2-yl]carbonyl}amino)-1H-pyrrol-2-yl]carbonyl}amino)propanoyl]amino}propan-1-aminium (non-preferred name)
;
P11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium
;
# 
