data_1P2
# 
_chem_comp.id                                    1P2 
_chem_comp.name                                  
;(23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H62 N22 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-31 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        1179.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1P2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3OMJ 
_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 
1P2 C    C    C 0 1 N N N 3.619  10.341 -8.996  -3.145  -7.465  0.421  C    1P2 1   
1P2 N    N    N 0 1 N N N 4.357  11.243 -8.294  -2.321  -8.382  -0.149 N    1P2 2   
1P2 O    O    O 0 1 N N N 4.159  9.314  -9.468  -2.670  -6.607  1.140  O    1P2 3   
1P2 C1   C1   C 0 1 Y N N 0.246  11.708 -9.322  -6.734  -6.866  0.074  C1   1P2 4   
1P2 N1   N1   N 0 1 Y N N 1.379  9.926  -9.965  -5.341  -8.540  -0.269 N1   1P2 5   
1P2 O1   O1   O 0 1 N N N -2.412 11.554 -10.229 -6.567  -4.303  0.121  O1   1P2 6   
1P2 C2   C2   C 0 1 Y N N 1.503  11.800 -8.789  -5.446  -6.416  0.389  C2   1P2 7   
1P2 N2   N2   N 0 1 N N N -0.776 12.685 -9.128  -7.915  -6.078  0.142  N2   1P2 8   
1P2 O2   O2   O 0 1 N N N -6.361 16.843 -8.384  -8.178  -0.109  0.003  O2   1P2 9   
1P2 C3   C3   C 0 1 Y N N 0.167  10.542 -10.027 -6.646  -8.159  -0.308 C3   1P2 10  
1P2 N3   N3   N 0 1 Y N N -4.261 13.614 -9.666  -10.171 -4.115  0.155  N3   1P2 11  
1P2 O3   O3   O 0 1 N N N -6.450 23.532 -7.195  -6.556  4.216   -0.014 O3   1P2 12  
1P2 C4   C4   C 0 1 N N N 1.636  8.660  -10.666 -4.823  -9.858  -0.647 C4   1P2 13  
1P2 N4   N4   N 0 1 N N N -4.106 17.010 -8.614  -10.363 -0.538  0.034  N4   1P2 14  
1P2 O4   O4   O 0 1 N N N -3.157 29.236 -8.878  -2.567  7.023   0.401  O4   1P2 15  
1P2 C5   C5   C 0 1 Y N N 2.223  10.691 -9.182  -4.587  -7.480  0.186  C5   1P2 16  
1P2 N5   N5   N 0 1 Y N N -6.525 19.527 -7.379  -10.749 2.417   -0.069 N5   1P2 17  
1P2 O5   O5   O 0 1 N N N -5.067 29.281 -11.370 2.552   6.407   -0.483 O5   1P2 18  
1P2 C6   C6   C 0 1 N N N -2.055 12.577 -9.614  -7.705  -4.734  0.129  C6   1P2 19  
1P2 O6   O6   O 0 1 N N N -7.545 22.857 -10.385 6.533   4.357   -0.190 O6   1P2 20  
1P2 C7   C7   C 0 1 Y N N -3.913 15.668 -8.957  -10.031 -1.913  0.079  C7   1P2 21  
1P2 N7   N7   N 0 1 N N N -4.657 22.512 -8.094  -8.557  5.247   -0.079 N7   1P2 22  
1P2 O7   O7   O 0 1 N N N -6.163 16.386 -12.136 8.194   0.169   -0.062 O7   1P2 23  
1P2 C8   C8   C 0 1 Y N N -4.866 14.812 -9.384  -10.890 -2.960  0.125  C8   1P2 24  
1P2 N8   N8   N 0 1 Y N N -5.165 26.005 -7.313  -7.159  7.768   -0.095 N8   1P2 25  
1P2 O8   O8   O 0 1 N N N -1.163 11.945 -13.503 6.593   -4.173  -0.050 O8   1P2 26  
1P2 C9   C9   C 0 1 N N N -4.994 12.442 -10.156 -10.730 -5.468  0.211  C9   1P2 27  
1P2 N9   N9   N 0 1 Y N N -3.624 25.151 -8.709  -5.219  6.783   -0.165 N9   1P2 28  
1P2 O9   O9   O 0 1 N N N 5.373  10.761 -11.917 2.603   -6.900  -0.359 O9   1P2 29  
1P2 C10  C10  C 0 1 Y N N -2.942 13.704 -9.388  -8.833  -3.802  0.125  C10  1P2 30  
1P2 N10  N10  N 0 1 N N N -2.439 27.113 -9.337  -3.763  8.752   -0.348 N10  1P2 31  
1P2 C11  C11  C 0 1 Y N N -2.679 14.997 -8.979  -8.725  -2.426  0.082  C11  1P2 32  
1P2 N11  N11  N 0 1 N N N 8.064  11.203 -8.901  0.002   -8.424  -1.616 N11  1P2 33  
1P2 C12  C12  C 0 1 N N N -5.325 17.525 -8.340  -9.315  0.325   0.002  C12  1P2 34  
1P2 N12  N12  N 0 1 N N N -3.399 28.127 -12.407 2.329   8.496   0.289  N12  1P2 35  
1P2 C13  C13  C 0 1 Y N N -5.186 21.188 -7.965  -9.187  3.980   -0.067 C13  1P2 36  
1P2 N13  N13  N 0 1 Y N N -6.391 26.765 -10.791 5.305   8.573   0.376  N13  1P2 37  
1P2 C14  C14  C 0 1 Y N N -6.387 20.887 -7.374  -10.528 3.759   -0.089 C14  1P2 38  
1P2 N14  N14  N 0 1 N N N -5.655 23.333 -11.532 7.879   6.091   0.114  N14  1P2 39  
1P2 C15  C15  C 0 1 N N N -7.660 18.823 -6.806  -12.062 1.768   -0.083 C15  1P2 40  
1P2 N15  N15  N 0 1 Y N N -7.214 20.082 -10.848 10.145  4.184   -0.075 N15  1P2 41  
1P2 C16  C16  C 0 1 Y N N -5.392 18.973 -8.022  -9.536  1.771   -0.032 C16  1P2 42  
1P2 N16  N16  N 0 1 N N N -4.554 17.978 -12.043 10.381  0.606   -0.075 N16  1P2 43  
1P2 C17  C17  C 0 1 N N N -5.332 23.573 -7.726  -7.191  5.253   -0.062 C17  1P2 44  
1P2 N17  N17  N 0 1 Y N N -4.299 14.512 -13.097 10.778  -2.347  -0.017 N17  1P2 45  
1P2 C18  C18  C 0 1 Y N N -4.684 24.912 -7.889  -6.514  6.564   -0.104 C18  1P2 46  
1P2 C19  C19  C 0 1 Y N N -3.460 26.508 -8.565  -4.995  8.095   -0.231 C19  1P2 47  
1P2 N19  N19  N 0 1 N N N -0.781 13.966 -12.575 8.599   -5.185  0.019  N19  1P2 48  
1P2 C20  C20  C 0 1 Y N N -4.405 27.039 -7.778  -6.203  8.731   -0.177 C20  1P2 49  
1P2 N20  N20  N 0 1 Y N N 1.573  11.319 -13.430 7.213   -7.719  0.090  N20  1P2 50  
1P2 C21  C21  C 0 1 N N N -6.332 26.155 -6.423  -8.606  7.982   -0.013 C21  1P2 51  
1P2 N21  N21  N 0 1 Y N N 1.909  13.002 -12.007 5.267   -6.746  0.025  N21  1P2 52  
1P2 C22  C22  C 0 1 N N N -2.401 28.471 -9.492  -2.599  8.171   0.008  C22  1P2 53  
1P2 N22  N22  N 0 1 N N N 4.157  12.601 -11.383 3.815   -8.730  0.087  N22  1P2 54  
1P2 C23  C23  C 0 1 N N N 6.288  12.223 -10.265 1.387   -8.808  0.372  C23  1P2 55  
1P2 N23  N23  N 0 1 N N N -0.992 30.998 -11.853 -0.356  6.751   -0.028 N23  1P2 56  
1P2 C24  C24  C 0 1 N N R 6.633  11.051 -9.293  0.138   -8.123  -0.184 C24  1P2 57  
1P2 C25  C25  C 0 1 N N N 5.787  11.007 -8.048  -1.072  -8.665  0.577  C25  1P2 58  
1P2 C26  C26  C 0 1 N N N -4.589 28.205 -11.774 3.086   7.412   -0.052 C26  1P2 59  
1P2 C27  C27  C 0 1 Y N N -5.765 24.712 -11.391 6.700   6.875   0.167  C27  1P2 60  
1P2 C28  C28  C 0 1 Y N N -4.836 25.636 -11.908 5.399   6.386   -0.019 C28  1P2 61  
1P2 C29  C29  C 0 1 Y N N -6.728 25.453 -10.686 6.617   8.208   0.389  C29  1P2 62  
1P2 C30  C30  C 0 1 N N N -7.196 27.809 -10.120 4.792   9.925   0.612  C30  1P2 63  
1P2 C31  C31  C 0 1 Y N N -5.250 26.895 -11.548 4.542   7.460   0.101  C31  1P2 64  
1P2 C32  C32  C 0 1 N N N -6.539 22.471 -11.026 7.669   4.770   -0.055 C32  1P2 65  
1P2 C33  C33  C 0 1 Y N N -5.135 20.381 -11.672 8.720   2.474   -0.070 C33  1P2 66  
1P2 C34  C34  C 0 1 Y N N -5.440 18.994 -11.680 10.032  1.980   -0.076 C34  1P2 67  
1P2 C35  C35  C 0 1 Y N N -6.707 18.846 -11.125 10.877  3.036   -0.082 C35  1P2 68  
1P2 C36  C36  C 0 1 N N N -8.564 20.292 -10.304 10.688  5.545   -0.078 C36  1P2 69  
1P2 C37  C37  C 0 1 Y N N -6.299 21.028 -11.220 8.809   3.853   -0.067 C37  1P2 70  
1P2 C38  C38  C 0 1 N N N -4.963 16.713 -12.232 9.333   -0.261  -0.057 C38  1P2 71  
1P2 C39  C39  C 0 1 Y N N -2.119 14.404 -12.663 9.225   -3.918  0.003  C39  1P2 72  
1P2 C40  C40  C 0 1 Y N N -3.182 13.692 -13.149 10.565  -3.690  0.007  C40  1P2 73  
1P2 C41  C41  C 0 1 N N N -5.577 14.077 -13.611 12.088  -1.691  -0.026 C41  1P2 74  
1P2 C42  C42  C 0 1 Y N N -3.942 15.705 -12.548 9.562   -1.706  -0.031 C42  1P2 75  
1P2 C43  C43  C 0 1 N N N -0.400 12.749 -12.988 7.235   -5.206  -0.003 C43  1P2 76  
1P2 C44  C44  C 0 1 Y N N 1.032  12.383 -12.818 6.563   -6.518  0.035  C44  1P2 77  
1P2 C45  C45  C 0 1 Y N N 3.041  12.256 -12.161 5.047   -8.058  0.080  C45  1P2 78  
1P2 C46  C46  C 0 1 Y N N 2.883  11.208 -13.019 6.259   -8.687  0.129  C46  1P2 79  
1P2 C47  C47  C 0 1 N N N 0.983  10.412 -14.404 8.663   -7.925  0.105  C47  1P2 80  
1P2 C48  C48  C 0 1 N N N 5.254  11.786 -11.268 2.643   -8.058  0.001  C48  1P2 81  
1P2 C49  C49  C 0 1 N N N -1.382 28.986 -10.485 -1.337  8.993   -0.095 C49  1P2 82  
1P2 C50  C50  C 0 1 N N R -2.017 29.974 -11.450 -0.111  8.165   0.285  C50  1P2 83  
1P2 C51  C51  C 0 1 N N N -2.641 29.341 -12.659 1.095   8.665   -0.514 C51  1P2 84  
1P2 C60  C60  C 0 1 Y N N -4.539 20.013 -8.317  -8.548  2.735   -0.031 C60  1P2 85  
1P2 C61  C61  C 0 1 Y N N -2.578 15.697 -12.310 8.578   -2.675  -0.019 C61  1P2 86  
1P2 HN   HN   H 0 1 N N N 3.923  12.073 -7.943  -2.543  -8.823  -0.983 HN   1P2 87  
1P2 H2   H2   H 0 1 N N N 1.869  12.604 -8.167  -5.176  -5.426  0.725  H2   1P2 88  
1P2 HN2  HN2  H 0 1 N N N -0.545 13.504 -8.602  -8.802  -6.469  0.193  HN2  1P2 89  
1P2 H3   H3   H 0 1 N N N -0.706 10.172 -10.544 -7.476  -8.787  -0.596 H3   1P2 90  
1P2 H4   H4   H 0 1 N N N 2.673  8.342  -10.482 -4.683  -10.464 0.248  H4   1P2 91  
1P2 H4A  H4A  H 0 1 N N N 0.945  7.889  -10.295 -5.533  -10.349 -1.312 H4A  1P2 92  
1P2 H4B  H4B  H 0 1 N N N 1.483  8.801  -11.746 -3.868  -9.739  -1.159 H4B  1P2 93  
1P2 HN4  HN4  H 0 1 N N N -3.310 17.613 -8.570  -11.283 -0.231  0.027  HN4  1P2 94  
1P2 HN7  HN7  H 0 1 N N N -3.741 22.631 -8.478  -9.069  6.071   -0.097 HN7  1P2 95  
1P2 H8   H8   H 0 1 N N N -5.918 15.032 -9.485  -11.968 -2.889  0.135  H8   1P2 96  
1P2 H9   H9   H 0 1 N N N -6.056 12.699 -10.281 -10.735 -5.817  1.244  H9   1P2 97  
1P2 H9A  H9A  H 0 1 N N N -4.577 12.127 -11.124 -11.750 -5.456  -0.173 H9A  1P2 98  
1P2 H9B  H9B  H 0 1 N N N -4.899 11.621 -9.431  -10.121 -6.139  -0.396 H9B  1P2 99  
1P2 HN10 HN10 H 0 0 N N N -1.741 26.544 -9.772  -3.747  9.656   -0.698 HN10 1P2 100 
1P2 H11  H11  H 0 1 N N N -1.714 15.411 -8.726  -7.810  -1.853  0.056  H11  1P2 101 
1P2 HN11 HN11 H 0 0 N N N 8.319  10.465 -8.276  0.804   -8.097  -2.132 HN11 1P2 102 
1P2 HN1A HN1A H 0 0 N N N 8.639  11.161 -9.718  -0.147  -9.411  -1.765 HN1A 1P2 103 
1P2 HN12 HN12 H 0 0 N N N -3.042 27.240 -12.700 2.579   9.107   1.000  HN12 1P2 104 
1P2 H14  H14  H 0 1 N N N -7.096 21.597 -6.976  -11.292 4.523   -0.118 H14  1P2 105 
1P2 HN14 HN14 H 0 0 N N N -4.873 22.969 -12.038 8.763   6.488   0.140  HN14 1P2 106 
1P2 H15  H15  H 0 1 N N N -8.368 19.551 -6.383  -12.286 1.424   -1.093 H15  1P2 107 
1P2 H15A H15A H 0 0 N N N -8.162 18.237 -7.590  -12.054 0.917   0.597  H15A 1P2 108 
1P2 H15B H15B H 0 0 N N N -7.309 18.148 -6.011  -12.823 2.480   0.235  H15B 1P2 109 
1P2 HN16 HN16 H 0 0 N N N -3.586 18.199 -12.166 11.304  0.305   -0.087 HN16 1P2 110 
1P2 HN19 HN19 H 0 0 N N N -0.094 14.584 -12.192 9.116   -6.005  0.043  HN19 1P2 111 
1P2 H20  H20  H 0 1 N N N -4.540 28.087 -7.554  -6.367  9.799   -0.196 H20  1P2 112 
1P2 H21  H21  H 0 1 N N N -6.438 27.210 -6.131  -8.955  7.725   0.987  H21  1P2 113 
1P2 H21A H21A H 0 0 N N N -7.240 25.828 -6.951  -8.831  9.028   -0.219 H21A 1P2 114 
1P2 H21B H21B H 0 0 N N N -6.189 25.538 -5.523  -9.108  7.351   -0.746 H21B 1P2 115 
1P2 HN22 HN22 H 0 0 N N N 4.152  13.473 -10.894 3.802   -9.698  0.155  HN22 1P2 116 
1P2 H23  H23  H 0 1 N N N 7.200  12.531 -10.797 1.311   -8.859  1.459  H23  1P2 117 
1P2 H23A H23A H 0 0 N N N 5.893  13.069 -9.684  1.447   -9.820  -0.028 H23A 1P2 118 
1P2 HN23 HN23 H 0 0 N N N -1.404 31.651 -12.488 -0.437  6.609   -1.024 HN23 1P2 119 
1P2 HN2A HN2A H 0 0 N N N -0.668 31.483 -11.041 0.366   6.163   0.363  HN2A 1P2 120 
1P2 H24  H24  H 0 1 N N N 6.431  10.110 -9.826  0.213   -7.045  -0.039 H24  1P2 121 
1P2 H25  H25  H 0 1 N N N 6.148  11.788 -7.362  -1.116  -8.198  1.561  H25  1P2 122 
1P2 H25A H25A H 0 0 N N N 5.895  10.009 -7.597  -0.965  -9.743  0.698  H25A 1P2 123 
1P2 H28  H28  H 0 1 N N N -3.955 25.397 -12.485 5.121   5.362   -0.218 H28  1P2 124 
1P2 H29  H29  H 0 1 N N N -7.580 25.053 -10.157 7.453   8.872   0.551  H29  1P2 125 
1P2 H30  H30  H 0 1 N N N -8.045 27.341 -9.601  4.531   10.387  -0.340 H30  1P2 126 
1P2 H30A H30A H 0 0 N N N -6.569 28.342 -9.390  3.905   9.871   1.245  H30A 1P2 127 
1P2 H30B H30B H 0 0 N N N -7.572 28.521 -10.870 5.556   10.522  1.109  H30B 1P2 128 
1P2 H33  H33  H 0 1 N N N -4.201 20.844 -11.955 7.813   1.888   -0.069 H33  1P2 129 
1P2 H35  H35  H 0 1 N N N -7.207 17.906 -10.943 11.956  2.978   -0.090 H35  1P2 130 
1P2 H36  H36  H 0 1 N N N -9.037 19.318 -10.110 10.633  5.956   -1.086 H36  1P2 131 
1P2 H36A H36A H 0 0 N N N -8.496 20.860 -9.365  10.108  6.169   0.601  H36A 1P2 132 
1P2 H36B H36B H 0 0 N N N -9.168 20.855 -11.030 11.728  5.521   0.249  H36B 1P2 133 
1P2 H40  H40  H 0 1 N N N -3.156 12.674 -13.509 11.333  -4.450  0.024  H40  1P2 134 
1P2 H41  H41  H 0 1 N N N -6.320 14.876 -13.471 12.350  -1.389  0.988  H41  1P2 135 
1P2 H41A H41A H 0 0 N N N -5.482 13.849 -14.683 12.840  -2.385  -0.403 H41A 1P2 136 
1P2 H41B H41B H 0 0 N N N -5.902 13.175 -13.071 12.050  -0.812  -0.668 H41B 1P2 137 
1P2 H46  H46  H 0 1 N N N 3.613  10.466 -13.308 6.427   -9.752  0.187  H46  1P2 138 
1P2 H47  H47  H 0 1 N N N -0.067 10.691 -14.577 9.070   -7.713  -0.884 H47  1P2 139 
1P2 H47A H47A H 0 0 N N N 1.540  10.478 -15.350 9.118   -7.256  0.836  H47A 1P2 140 
1P2 H47B H47B H 0 0 N N N 1.030  9.382  -14.021 8.881   -8.958  0.374  H47B 1P2 141 
1P2 H49  H49  H 0 1 N N N -0.572 29.490 -9.938  -1.224  9.348   -1.120 H49  1P2 142 
1P2 H49A H49A H 0 0 N N N -0.978 28.137 -11.056 -1.411  9.849   0.574  H49A 1P2 143 
1P2 H50  H50  H 0 1 N N N -2.851 30.451 -10.914 0.086   8.273   1.352  H50  1P2 144 
1P2 H51  H51  H 0 1 N N N -1.829 29.086 -13.356 0.960   9.720   -0.754 H51  1P2 145 
1P2 H51A H51A H 0 0 N N N -3.330 30.076 -13.100 1.182   8.092   -1.437 H51A 1P2 146 
1P2 H60  H60  H 0 1 N N N -3.550 19.929 -8.743  -7.482  2.561   -0.007 H60  1P2 147 
1P2 H61  H61  H 0 1 N N N -1.982 16.514 -11.931 7.512   -2.507  -0.025 H61  1P2 148 
# 
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 
1P2 O   C    DOUB N N 1   
1P2 C5  C    SING N N 2   
1P2 C   N    SING N N 3   
1P2 N   C25  SING N N 4   
1P2 N   HN   SING N N 5   
1P2 C3  C1   DOUB Y N 6   
1P2 C1  N2   SING N N 7   
1P2 C1  C2   SING Y N 8   
1P2 C4  N1   SING N N 9   
1P2 C3  N1   SING Y N 10  
1P2 N1  C5   SING Y N 11  
1P2 O1  C6   DOUB N N 12  
1P2 C5  C2   DOUB Y N 13  
1P2 C2  H2   SING N N 14  
1P2 C6  N2   SING N N 15  
1P2 N2  HN2  SING N N 16  
1P2 O2  C12  DOUB N N 17  
1P2 C3  H3   SING N N 18  
1P2 C9  N3   SING N N 19  
1P2 N3  C10  SING Y N 20  
1P2 N3  C8   SING Y N 21  
1P2 C17 O3   DOUB N N 22  
1P2 C4  H4   SING N N 23  
1P2 C4  H4A  SING N N 24  
1P2 C4  H4B  SING N N 25  
1P2 C7  N4   SING N N 26  
1P2 N4  C12  SING N N 27  
1P2 N4  HN4  SING N N 28  
1P2 C22 O4   DOUB N N 29  
1P2 C16 N5   SING Y N 30  
1P2 N5  C14  SING Y N 31  
1P2 N5  C15  SING N N 32  
1P2 C26 O5   DOUB N N 33  
1P2 C6  C10  SING N N 34  
1P2 C32 O6   DOUB N N 35  
1P2 C8  C7   DOUB Y N 36  
1P2 C11 C7   SING Y N 37  
1P2 N7  C13  SING N N 38  
1P2 N7  C17  SING N N 39  
1P2 N7  HN7  SING N N 40  
1P2 C38 O7   DOUB N N 41  
1P2 C8  H8   SING N N 42  
1P2 C18 N8   SING Y N 43  
1P2 C20 N8   SING Y N 44  
1P2 N8  C21  SING N N 45  
1P2 O8  C43  DOUB N N 46  
1P2 C9  H9   SING N N 47  
1P2 C9  H9A  SING N N 48  
1P2 C9  H9B  SING N N 49  
1P2 N9  C19  SING Y N 50  
1P2 N9  C18  DOUB Y N 51  
1P2 O9  C48  DOUB N N 52  
1P2 C10 C11  DOUB Y N 53  
1P2 C22 N10  SING N N 54  
1P2 N10 C19  SING N N 55  
1P2 N10 HN10 SING N N 56  
1P2 C11 H11  SING N N 57  
1P2 C24 N11  SING N N 58  
1P2 N11 HN11 SING N N 59  
1P2 N11 HN1A SING N N 60  
1P2 C12 C16  SING N N 61  
1P2 C51 N12  SING N N 62  
1P2 N12 C26  SING N N 63  
1P2 N12 HN12 SING N N 64  
1P2 C60 C13  SING Y N 65  
1P2 C13 C14  DOUB Y N 66  
1P2 C31 N13  SING Y N 67  
1P2 N13 C29  SING Y N 68  
1P2 N13 C30  SING N N 69  
1P2 C14 H14  SING N N 70  
1P2 N14 C27  SING N N 71  
1P2 N14 C32  SING N N 72  
1P2 N14 HN14 SING N N 73  
1P2 C15 H15  SING N N 74  
1P2 C15 H15A SING N N 75  
1P2 C15 H15B SING N N 76  
1P2 C37 N15  SING Y N 77  
1P2 C35 N15  SING Y N 78  
1P2 N15 C36  SING N N 79  
1P2 C60 C16  DOUB Y N 80  
1P2 C38 N16  SING N N 81  
1P2 N16 C34  SING N N 82  
1P2 N16 HN16 SING N N 83  
1P2 C18 C17  SING N N 84  
1P2 C41 N17  SING N N 85  
1P2 C40 N17  SING Y N 86  
1P2 N17 C42  SING Y N 87  
1P2 C19 C20  DOUB Y N 88  
1P2 C43 N19  SING N N 89  
1P2 C39 N19  SING N N 90  
1P2 N19 HN19 SING N N 91  
1P2 C20 H20  SING N N 92  
1P2 C47 N20  SING N N 93  
1P2 N20 C46  SING Y N 94  
1P2 N20 C44  SING Y N 95  
1P2 C21 H21  SING N N 96  
1P2 C21 H21A SING N N 97  
1P2 C21 H21B SING N N 98  
1P2 C44 N21  DOUB Y N 99  
1P2 C45 N21  SING Y N 100 
1P2 C49 C22  SING N N 101 
1P2 C45 N22  SING N N 102 
1P2 N22 C48  SING N N 103 
1P2 N22 HN22 SING N N 104 
1P2 C48 C23  SING N N 105 
1P2 C23 C24  SING N N 106 
1P2 C23 H23  SING N N 107 
1P2 C23 H23A SING N N 108 
1P2 N23 C50  SING N N 109 
1P2 N23 HN23 SING N N 110 
1P2 N23 HN2A SING N N 111 
1P2 C24 C25  SING N N 112 
1P2 C24 H24  SING N N 113 
1P2 C25 H25  SING N N 114 
1P2 C25 H25A SING N N 115 
1P2 C26 C31  SING N N 116 
1P2 C28 C27  SING Y N 117 
1P2 C27 C29  DOUB Y N 118 
1P2 C28 C31  DOUB Y N 119 
1P2 C28 H28  SING N N 120 
1P2 C29 H29  SING N N 121 
1P2 C30 H30  SING N N 122 
1P2 C30 H30A SING N N 123 
1P2 C30 H30B SING N N 124 
1P2 C37 C32  SING N N 125 
1P2 C34 C33  SING Y N 126 
1P2 C33 C37  DOUB Y N 127 
1P2 C33 H33  SING N N 128 
1P2 C34 C35  DOUB Y N 129 
1P2 C35 H35  SING N N 130 
1P2 C36 H36  SING N N 131 
1P2 C36 H36A SING N N 132 
1P2 C36 H36B SING N N 133 
1P2 C42 C38  SING N N 134 
1P2 C40 C39  DOUB Y N 135 
1P2 C39 C61  SING Y N 136 
1P2 C40 H40  SING N N 137 
1P2 C41 H41  SING N N 138 
1P2 C41 H41A SING N N 139 
1P2 C41 H41B SING N N 140 
1P2 C42 C61  DOUB Y N 141 
1P2 C43 C44  SING N N 142 
1P2 C46 C45  DOUB Y N 143 
1P2 C46 H46  SING N N 144 
1P2 C47 H47  SING N N 145 
1P2 C47 H47A SING N N 146 
1P2 C47 H47B SING N N 147 
1P2 C50 C49  SING N N 148 
1P2 C49 H49  SING N N 149 
1P2 C49 H49A SING N N 150 
1P2 C51 C50  SING N N 151 
1P2 C50 H50  SING N N 152 
1P2 C51 H51  SING N N 153 
1P2 C51 H51A SING N N 154 
1P2 C60 H60  SING N N 155 
1P2 C61 H61  SING N N 156 
# 
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 
1P2 SMILES           ACDLabs              12.01 "O=C8Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCC(N)CC(=O)Nc4nc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)NCC(N)CC(=O)Nc9nc8n(c9)C" 
1P2 SMILES_CANONICAL CACTVS               3.370 "Cn1cc2NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)C[C@@H](N)CNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)C[C@@H](N)CNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C" 
1P2 SMILES           CACTVS               3.370 "Cn1cc2NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)C[CH](N)CNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)C[CH](N)CNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C" 
1P2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc2cc1C(=O)NC[C@@H](CC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NC[C@@H](CC(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)N)C)N" 
1P2 SMILES           "OpenEye OEToolkits" 1.7.0 "Cn1cc2cc1C(=O)NCC(CC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NCC(CC(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)N)C)N" 
1P2 InChI            InChI                1.03  
;InChI=1S/C54H62N22O10/c1-69-19-29-11-35(69)47(79)57-17-27(55)9-43(77)65-41-25-75(7)45(67-41)53(85)64-34-16-40(74(6)24-34)52(84)62-32-14-38(72(4)22-32)50(82)60-30-12-36(70(2)20-30)48(80)58-18-28(56)10-44(78)66-42-26-76(8)46(68-42)54(86)63-33-15-39(73(5)23-33)51(83)61-31-13-37(49(81)59-29)71(3)21-31/h11-16,19-28H,9-10,17-18,55-56H2,1-8H3,(H,57,79)(H,58,80)(H,59,81)(H,60,82)(H,61,83)(H,62,84)(H,63,86)(H,64,85)(H,65,77)(H,66,78)/t27-,28-/m1/s1
;
1P2 InChIKey         InChI                1.03  KELPAVUCWDTHOZ-VSGBNLITSA-N 
# 
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 
1P2 "SYSTEMATIC NAME" ACDLabs 12.01 
;(23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1P2 "Create component"     2010-08-31 RCSB 
1P2 "Modify aromatic_flag" 2011-06-04 RCSB 
1P2 "Modify descriptor"    2011-06-04 RCSB 
# 
