data_AKP
# 
_chem_comp.id                                    AKP 
_chem_comp.name                                  N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H60 N7 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-30 
_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                        889.928 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKP 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1RGQ 
_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 
AKP C1   C1   C 0 1 N N S 17.509 20.841 -13.654 -3.193  2.220  -0.677 C1   AKP 1   
AKP C2   C2   C 0 1 N N N 16.668 20.488 -14.917 -4.391  1.864  -1.561 C2   AKP 2   
AKP O1   O1   O 0 1 N N N 17.419 19.729 -15.844 -4.263  2.523  -2.822 O1   AKP 3   
AKP C3   C3   C 0 1 N N N 17.669 22.329 -13.235 -3.077  3.741  -0.562 C3   AKP 4   
AKP C4   C4   C 0 1 N N N 18.114 22.541 -11.797 -1.976  4.089  0.405  C4   AKP 5   
AKP C5   C5   C 0 1 N N N 17.291 22.552 -10.731 -1.001  4.880  0.030  C5   AKP 6   
AKP N1   N1   N 0 1 N N N 15.415 18.482 -14.465 -5.944  1.898  0.364  N1   AKP 7   
AKP C6   C6   C 0 1 N N S 14.368 17.628 -13.857 -7.180  2.332  1.019  C6   AKP 8   
AKP C7   C7   C 0 1 N N N 14.547 17.641 -12.296 -6.960  3.675  1.668  C7   AKP 9   
AKP O2   O2   O 0 1 N N N 13.710 17.091 -11.591 -7.963  4.272  2.330  O2   AKP 10  
AKP C8   C8   C 0 1 N N N 14.471 16.186 -14.452 -7.580  1.310  2.085  C8   AKP 11  
AKP C9   C9   C 0 1 Y N N 15.885 15.651 -14.387 -7.919  0.000  1.422  C9   AKP 12  
AKP O3   O3   O 0 1 N N N 15.533 18.175 -11.806 -5.881  4.213  1.591  O3   AKP 13  
AKP C10  C10  C 0 1 Y N N 16.405 15.139 -13.164 -6.931  -0.945 1.216  C10  AKP 14  
AKP C11  C11  C 0 1 N N N 15.372 19.824 -14.407 -5.663  2.312  -0.887 C11  AKP 15  
AKP O5   O5   O 0 1 N N N 14.470 20.510 -13.997 -6.433  3.044  -1.471 O5   AKP 16  
AKP C12  C12  C 0 1 Y N N 30.239 23.703 -6.144  12.380  -2.695 3.278  C12  AKP 17  
AKP N3   N3   N 0 1 Y N N 29.096 24.285 -5.658  12.834  -1.727 2.501  N3   AKP 18  
AKP C13  C13  C 0 1 Y N N 27.999 24.341 -6.477  11.999  -1.039 1.744  C13  AKP 19  
AKP C14  C14  C 0 1 Y N N 28.027 23.809 -7.806  10.636  -1.335 1.766  C14  AKP 20  
AKP C15  C15  C 0 1 N N N 26.805 23.899 -8.635  9.695   -0.567 0.919  C15  AKP 21  
AKP O9   O9   O 0 1 N N N 25.758 24.426 -8.213  10.110  0.324  0.204  O9   AKP 22  
AKP N4   N4   N 0 1 N N N 26.894 23.356 -9.897  8.379   -0.855 0.942  N4   AKP 23  
AKP C16  C16  C 0 1 N N S 25.722 23.370 -10.814 7.448   -0.095 0.104  C16  AKP 24  
AKP C17  C17  C 0 1 N N N 25.007 22.019 -10.706 6.070   -0.143 0.713  C17  AKP 25  
AKP O12  O12  O 0 1 N N N 25.434 21.035 -11.308 5.884   -0.753 1.745  O12  AKP 26  
AKP C18  C18  C 0 1 N N N 26.101 23.565 -12.302 7.407   -0.706 -1.298 C18  AKP 27  
AKP C19  C19  C 0 1 N N N 26.824 24.849 -12.725 8.775   -0.545 -1.964 C19  AKP 28  
AKP N5   N5   N 0 1 N N N 23.930 22.029 -9.900  5.044   0.490  0.111  N5   AKP 29  
AKP C20  C20  C 0 1 N N S 22.814 21.068 -10.107 3.705   0.443  0.703  C20  AKP 30  
AKP C21  C21  C 0 1 N N N 22.168 21.252 -11.532 2.672   0.654  -0.374 C21  AKP 31  
AKP O13  O13  O 0 1 N N N 22.123 22.346 -12.073 3.021   0.827  -1.523 O13  AKP 32  
AKP C22  C22  C 0 1 N N S 21.750 21.273 -8.991  3.574   1.544  1.757  C22  AKP 33  
AKP C23  C23  C 0 1 N N N 20.547 20.298 -9.150  4.623   1.330  2.850  C23  AKP 34  
AKP C24  C24  C 0 1 N N N 22.416 21.102 -7.579  3.794   2.908  1.100  C24  AKP 35  
AKP N6   N6   N 0 1 N N N 21.682 20.107 -12.029 1.361   0.651  -0.061 N6   AKP 36  
AKP C25  C25  C 0 1 N N S 21.049 20.024 -13.334 0.357   0.856  -1.108 C25  AKP 37  
AKP C26  C26  C 0 1 N N N 19.573 19.683 -13.093 -0.902  1.411  -0.495 C26  AKP 38  
AKP O14  O14  O 0 1 N N N 19.209 18.951 -12.183 -0.956  1.615  0.700  O14  AKP 39  
AKP C27  C27  C 0 1 N N N 21.760 18.906 -14.105 0.048   -0.480 -1.787 C27  AKP 40  
AKP N7   N7   N 0 1 N N N 18.783 20.268 -13.971 -1.969  1.680  -1.273 N7   AKP 41  
AKP C28  C28  C 0 1 N N N 25.917 26.084 -12.607 8.773   -1.264 -3.314 C28  AKP 42  
AKP C29  C29  C 0 1 N N N 27.297 24.733 -14.182 9.066   0.942  -2.178 C29  AKP 43  
AKP C30  C30  C 0 1 N N N 23.007 19.706 -7.256  3.541   4.015  2.125  C30  AKP 44  
AKP C31  C31  C 0 1 N N N 22.658 19.377 -15.253 1.296   -0.983 -2.515 C31  AKP 45  
AKP C32  C32  C 0 1 N N N 23.360 18.157 -15.920 1.026   -2.376 -3.088 C32  AKP 46  
AKP C33  C33  C 0 1 N N N 23.728 20.406 -14.791 1.644   -0.022 -3.654 C33  AKP 47  
AKP C34  C34  C 0 1 N N N 24.290 18.579 -17.083 2.274   -2.878 -3.817 C34  AKP 48  
AKP C35  C35  C 0 1 N N N 24.613 20.856 -15.973 2.892   -0.525 -4.382 C35  AKP 49  
AKP C36  C36  C 0 1 N N N 25.313 19.649 -16.640 2.622   -1.917 -4.955 C36  AKP 50  
AKP C37  C37  C 0 1 Y N N 30.280 23.171 -7.465  11.025  -2.992 3.302  C37  AKP 51  
AKP N2   N2   N 0 1 Y N N 29.175 23.220 -8.302  10.184  -2.307 2.554  N2   AKP 52  
AKP C39  C39  C 0 1 Y N N 16.716 15.667 -15.540 -9.219  -0.257 1.027  C39  AKP 53  
AKP C38  C38  C 0 1 Y N N 17.715 14.666 -13.082 -7.239  -2.147 0.609  C38  AKP 54  
AKP C40  C40  C 0 1 Y N N 18.531 14.694 -14.233 -8.542  -2.405 0.206  C40  AKP 55  
AKP C41  C41  C 0 1 Y N N 18.042 15.189 -15.469 -9.531  -1.455 0.414  C41  AKP 56  
AKP O6   O6   O 0 1 N N N 19.866 14.237 -14.167 -8.847  -3.587 -0.392 O6   AKP 57  
AKP P1   P1   P 0 1 N N N 20.372 13.032 -13.284 -9.256  -4.610 0.782  P1   AKP 58  
AKP O8   O8   O 0 1 N N N 19.886 13.196 -11.812 -10.603 -4.095 1.498  O8   AKP 59  
AKP O10  O10  O 0 1 N N N 21.931 13.118 -13.355 -9.506  -6.072 0.157  O10  AKP 60  
AKP O7   O7   O 0 1 N N N 19.806 11.729 -13.927 -8.164  -4.679 1.779  O7   AKP 61  
AKP O15  O15  O 0 1 N N N 16.405 21.697 -15.621 -4.431  0.450  -1.763 O15  AKP 62  
AKP H1   H1   H 0 1 N N N 16.976 20.451 -12.756 -3.334  1.790  0.315  H1   AKP 63  
AKP HO1  HO1  H 0 1 N N N 16.906 19.514 -16.614 -4.240  3.472  -2.641 HO1  AKP 64  
AKP H31A 1H3  H 0 0 N N N 16.727 22.890 -13.435 -2.848  4.162  -1.541 H31A AKP 65  
AKP H32  2H3  H 0 1 N N N 18.359 22.856 -13.935 -4.021  4.151  -0.202 H32  AKP 66  
AKP H4   H4   H 0 1 N N N 19.160 22.707 -11.490 -1.990  3.687  1.407  H4   AKP 67  
AKP H51  1H5  H 0 1 N N N 17.614 22.706 -9.688  -0.986  5.282  -0.972 H51  AKP 68  
AKP H52  2H5  H 0 1 N N N 16.245 22.386 -11.038 -0.211  5.130  0.724  H52  AKP 69  
AKP HN1  HN1  H 0 1 N N N 16.228 18.118 -14.962 -5.328  1.312  0.831  HN1  AKP 70  
AKP H6   H6   H 0 1 N N N 13.349 18.016 -14.090 -7.975  2.413  0.277  H6   AKP 71  
AKP H81  1H8  H 0 1 N N N 14.069 16.146 -15.491 -6.750  1.164  2.777  H81  AKP 72  
AKP H82  2H8  H 0 1 N N N 13.751 15.491 -13.960 -8.448  1.676  2.632  H82  AKP 73  
AKP HO3  HO3  H 0 1 N N N 15.641 18.183 -10.862 ?       ?      ?      HO3  AKP 74  
AKP H10  H10  H 0 1 N N N 15.777 15.108 -12.257 -5.918  -0.744 1.530  H10  AKP 75  
AKP H12  H12  H 0 1 N N N 31.118 23.663 -5.478  13.066  -3.256 3.896  H12  AKP 76  
AKP H13  H13  H 0 1 N N N 27.092 24.815 -6.066  12.370  -0.248 1.109  H13  AKP 77  
AKP HN4  HN4  H 0 1 N N N 27.799 22.956 -10.145 8.048   -1.566 1.513  HN4  AKP 78  
AKP H16  H16  H 0 1 N N N 25.085 24.231 -10.505 7.780   0.941  0.040  H16  AKP 79  
AKP H181 1H18 H 0 0 N N N 25.183 23.449 -12.924 7.161   -1.766 -1.225 H181 AKP 80  
AKP H182 2H18 H 0 0 N N N 26.703 22.688 -12.636 6.650   -0.197 -1.894 H182 AKP 81  
AKP H19  H19  H 0 1 N N N 27.693 24.975 -12.038 9.545   -0.976 -1.323 H19  AKP 82  
AKP HN5  HN5  H 0 1 N N N 23.958 22.735 -9.164  5.193   0.978  -0.715 HN5  AKP 83  
AKP H20  H20  H 0 1 N N N 23.213 20.028 -10.051 3.549   -0.529 1.171  H20  AKP 84  
AKP H22  H22  H 0 1 N N N 21.349 22.309 -9.086  2.578   1.509  2.197  H22  AKP 85  
AKP H231 1H23 H 0 0 N N N 20.888 19.237 -9.195  4.530   2.115  3.602  H231 AKP 86  
AKP H232 2H23 H 0 0 N N N 19.784 20.445 -8.350  4.466   0.359  3.319  H232 AKP 87  
AKP H233 3H23 H 0 0 N N N 20.091 20.379 -10.164 5.619   1.365  2.410  H233 AKP 88  
AKP H241 1H24 H 0 0 N N N 21.691 21.395 -6.784  3.105   3.024  0.263  H241 AKP 89  
AKP H242 2H24 H 0 0 N N N 23.200 21.883 -7.437  4.819   2.976  0.738  H242 AKP 90  
AKP HN6  HN6  H 0 1 N N N 21.794 19.300 -11.415 1.083   0.513  0.858  HN6  AKP 91  
AKP H25  H25  H 0 1 N N N 21.115 20.971 -13.919 0.742   1.558  -1.847 H25  AKP 92  
AKP H271 1H27 H 0 0 N N N 21.016 18.164 -14.479 -0.251  -1.210 -1.034 H271 AKP 93  
AKP H272 2H27 H 0 0 N N N 22.340 18.264 -13.402 -0.761  -0.345 -2.504 H272 AKP 94  
AKP HN7  HN7  H 0 1 N N N 19.166 20.278 -14.916 -1.926  1.517  -2.228 HN7  AKP 95  
AKP H281 1H28 H 0 0 N N N 25.492 26.178 -11.580 8.004   -0.833 -3.954 H281 AKP 96  
AKP H282 2H28 H 0 0 N N N 26.443 27.018 -12.915 9.748   -1.149 -3.788 H282 AKP 97  
AKP H283 3H28 H 0 0 N N N 24.969 25.946 -13.177 8.566   -2.324 -3.161 H283 AKP 98  
AKP H291 1H29 H 0 0 N N N 26.460 24.478 -14.873 10.040  1.057  -2.653 H291 AKP 99  
AKP H292 2H29 H 0 0 N N N 27.823 25.667 -14.490 8.297   1.374  -2.819 H292 AKP 100 
AKP H293 3H29 H 0 0 N N N 27.926 23.827 -14.346 9.067   1.454  -1.216 H293 AKP 101 
AKP H301 1H30 H 0 0 N N N 23.733 19.413 -8.050  4.230   3.900  2.962  H301 AKP 102 
AKP H302 2H30 H 0 0 N N N 23.480 19.585 -6.253  3.697   4.987  1.657  H302 AKP 103 
AKP H303 3H30 H 0 0 N N N 22.224 18.925 -7.398  2.515   3.947  2.488  H303 AKP 104 
AKP H31  H31  H 0 1 N N N 21.998 19.889 -15.991 2.130   -1.034 -1.815 H31  AKP 105 
AKP H321 1H32 H 0 0 N N N 22.616 17.397 -16.255 0.778   -3.061 -2.277 H321 AKP 106 
AKP H322 2H32 H 0 0 N N N 23.910 17.547 -15.166 0.192   -2.325 -3.789 H322 AKP 107 
AKP H331 1H33 H 0 0 N N N 24.340 20.011 -13.947 0.810   0.029  -4.354 H331 AKP 108 
AKP H332 2H33 H 0 0 N N N 23.263 21.276 -14.271 1.837   0.970  -3.245 H332 AKP 109 
AKP H341 1H34 H 0 0 N N N 23.704 18.920 -17.968 3.108   -2.929 -3.117 H341 AKP 110 
AKP H342 2H34 H 0 0 N N N 24.797 17.696 -17.538 2.081   -3.871 -4.225 H342 AKP 111 
AKP H351 1H35 H 0 0 N N N 25.348 21.635 -15.661 3.726   -0.575 -3.682 H351 AKP 112 
AKP H352 2H35 H 0 0 N N N 24.033 21.454 -16.714 3.140   0.160  -5.193 H352 AKP 113 
AKP H361 1H36 H 0 0 N N N 25.962 19.970 -17.488 3.511   -2.275 -5.474 H361 AKP 114 
AKP H362 2H36 H 0 0 N N N 26.098 19.215 -15.978 1.788   -1.866 -5.656 H362 AKP 115 
AKP H37  H37  H 0 1 N N N 31.201 22.704 -7.854  10.659  -3.784 3.939  H37  AKP 116 
AKP H39  H39  H 0 1 N N N 16.329 16.054 -16.498 -9.989  0.482  1.190  H39  AKP 117 
AKP H38  H38  H 0 1 N N N 18.099 14.277 -12.124 -6.467  -2.885 0.447  H38  AKP 118 
AKP H41  H41  H 0 1 N N N 18.686 15.202 -16.365 -10.545 -1.654 0.101  H41  AKP 119 
AKP H2   H2   H 0 1 N N N 22.236 12.392 -12.823 -9.748  -6.653 0.892  H2   AKP 120 
AKP HO7  HO7  H 0 1 N N N 20.111 11.003 -13.395 ?       ?      ?      HO7  AKP 121 
AKP H15  H15  H 0 1 N N N 15.892 21.482 -16.391 -4.517  0.045  -0.889 H15  AKP 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 
AKP C1  C2   SING N N 1   
AKP C1  C3   SING N N 2   
AKP C1  N7   SING N N 3   
AKP C1  H1   SING N N 4   
AKP C2  O1   SING N N 5   
AKP C2  C11  SING N N 6   
AKP C2  O15  SING N N 7   
AKP O1  HO1  SING N N 8   
AKP C3  C4   SING N N 9   
AKP C3  H31A SING N N 10  
AKP C3  H32  SING N N 11  
AKP C4  C5   DOUB N N 12  
AKP C4  H4   SING N N 13  
AKP C5  H51  SING N N 14  
AKP C5  H52  SING N N 15  
AKP N1  C6   SING N N 16  
AKP N1  C11  SING N N 17  
AKP N1  HN1  SING N N 18  
AKP C6  C7   SING N N 19  
AKP C6  C8   SING N N 20  
AKP C6  H6   SING N N 21  
AKP C7  O2   DOUB N N 22  
AKP C7  O3   SING N N 23  
AKP C8  C9   SING N N 24  
AKP C8  H81  SING N N 25  
AKP C8  H82  SING N N 26  
AKP C9  C10  DOUB Y N 27  
AKP C9  C39  SING Y N 28  
AKP O3  HO3  SING N N 29  
AKP C10 C38  SING Y N 30  
AKP C10 H10  SING N N 31  
AKP C11 O5   DOUB N N 32  
AKP C12 N3   SING Y N 33  
AKP C12 C37  DOUB Y N 34  
AKP C12 H12  SING N N 35  
AKP N3  C13  DOUB Y N 36  
AKP C13 C14  SING Y N 37  
AKP C13 H13  SING N N 38  
AKP C14 C15  SING N N 39  
AKP C14 N2   DOUB Y N 40  
AKP C15 O9   DOUB N N 41  
AKP C15 N4   SING N N 42  
AKP N4  C16  SING N N 43  
AKP N4  HN4  SING N N 44  
AKP C16 C17  SING N N 45  
AKP C16 C18  SING N N 46  
AKP C16 H16  SING N N 47  
AKP C17 O12  DOUB N N 48  
AKP C17 N5   SING N N 49  
AKP C18 C19  SING N N 50  
AKP C18 H181 SING N N 51  
AKP C18 H182 SING N N 52  
AKP C19 C28  SING N N 53  
AKP C19 C29  SING N N 54  
AKP C19 H19  SING N N 55  
AKP N5  C20  SING N N 56  
AKP N5  HN5  SING N N 57  
AKP C20 C21  SING N N 58  
AKP C20 C22  SING N N 59  
AKP C20 H20  SING N N 60  
AKP C21 O13  DOUB N N 61  
AKP C21 N6   SING N N 62  
AKP C22 C23  SING N N 63  
AKP C22 C24  SING N N 64  
AKP C22 H22  SING N N 65  
AKP C23 H231 SING N N 66  
AKP C23 H232 SING N N 67  
AKP C23 H233 SING N N 68  
AKP C24 C30  SING N N 69  
AKP C24 H241 SING N N 70  
AKP C24 H242 SING N N 71  
AKP N6  C25  SING N N 72  
AKP N6  HN6  SING N N 73  
AKP C25 C26  SING N N 74  
AKP C25 C27  SING N N 75  
AKP C25 H25  SING N N 76  
AKP C26 O14  DOUB N N 77  
AKP C26 N7   SING N N 78  
AKP C27 C31  SING N N 79  
AKP C27 H271 SING N N 80  
AKP C27 H272 SING N N 81  
AKP N7  HN7  SING N N 82  
AKP C28 H281 SING N N 83  
AKP C28 H282 SING N N 84  
AKP C28 H283 SING N N 85  
AKP C29 H291 SING N N 86  
AKP C29 H292 SING N N 87  
AKP C29 H293 SING N N 88  
AKP C30 H301 SING N N 89  
AKP C30 H302 SING N N 90  
AKP C30 H303 SING N N 91  
AKP C31 C32  SING N N 92  
AKP C31 C33  SING N N 93  
AKP C31 H31  SING N N 94  
AKP C32 C34  SING N N 95  
AKP C32 H321 SING N N 96  
AKP C32 H322 SING N N 97  
AKP C33 C35  SING N N 98  
AKP C33 H331 SING N N 99  
AKP C33 H332 SING N N 100 
AKP C34 C36  SING N N 101 
AKP C34 H341 SING N N 102 
AKP C34 H342 SING N N 103 
AKP C35 C36  SING N N 104 
AKP C35 H351 SING N N 105 
AKP C35 H352 SING N N 106 
AKP C36 H361 SING N N 107 
AKP C36 H362 SING N N 108 
AKP C37 N2   SING Y N 109 
AKP C37 H37  SING N N 110 
AKP C39 C41  DOUB Y N 111 
AKP C39 H39  SING N N 112 
AKP C38 C40  DOUB Y N 113 
AKP C38 H38  SING N N 114 
AKP C40 C41  SING Y N 115 
AKP C40 O6   SING N N 116 
AKP C41 H41  SING N N 117 
AKP O6  P1   SING N N 118 
AKP P1  O8   DOUB N N 119 
AKP P1  O10  SING N N 120 
AKP P1  O7   SING N N 121 
AKP O10 H2   SING N N 122 
AKP O7  HO7  SING N N 123 
AKP O15 H15  SING N N 124 
# 
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 
AKP SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(O)(O)C(=O)NC(C(=O)O)Cc1ccc(OP(=O)(O)O)cc1)C\C=C)CC2CCCCC2)C(C)CC)CC(C)C)c3nccnc3 
AKP InChI            InChI                1.02b 
;InChI=1/C41H60N7O13P/c1-6-11-33(41(56,57)40(55)46-31(39(53)54)22-27-14-16-28(17-15-27)61-62(58,59)60)47-35(49)30(21-26-12-9-8-10-13-26)45-38(52)34(25(5)7-2)48-36(50)29(20-24(3)4)44-37(51)32-23-42-18-19-43-32/h6,14-19,23-26,29-31,33-34,56-57H,1,7-13,20-22H2,2-5H3,(H,44,51)(H,45,52)(H,46,55)(H,47,49)(H,48,50)(H,53,54)(H2,58,59,60)/t25-,29-,30-,31-,33-,34-/m0/s1/f/h44-48,53,58-59H
;
AKP InChIKey         InChI                1.02b NANINTGNSYDVAR-WTATXMCIDP 
AKP SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC=C)C(O)(O)C(=O)N[C@@H](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O 
AKP SMILES           CACTVS               3.341 CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC=C)C(O)(O)C(=O)N[CH](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O 
AKP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(C(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cnccn3 
AKP SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC=C)C(C(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)C(CC(C)C)NC(=O)c3cnccn3 
# 
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 
AKP "SYSTEMATIC NAME" ACDLabs              10.04 N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-{(1S)-1-[2-({(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl}-3-cyclohexyl-L-alaninamide 
AKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2S)-2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazin-2-ylcarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,2-dihydroxy-hex-5-enoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid" 
# 
