data_PHO
# 
_chem_comp.id                                    PHO 
_chem_comp.name                                  "PHEOPHYTIN A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H74 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        871.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PHO 
_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        2AXT 
_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 
PHO CHA  CHA   C 0 1 Y N N 8.106  3.525  -3.426 -4.449  -1.567 -1.256 CHA  PHO 1   
PHO CHB  CHB   C 0 1 Y N N 8.342  2.322  1.263  -2.783  2.801  -0.256 CHB  PHO 2   
PHO CHC  CHC   C 0 1 Y N N 10.745 -1.694 0.310  -7.406  4.016  0.830  CHC  PHO 3   
PHO CHD  CHD   C 0 1 Y N N 10.610 -0.561 -4.448 -9.143  -0.414 -0.127 CHD  PHO 4   
PHO NA   "N A" N 0 1 Y N N 8.369  2.726  -1.140 -3.788  0.665  -0.707 NA   PHO 5   
PHO C1A  C1A   C 0 1 Y N N 7.941  3.654  -2.051 -3.510  -0.564 -1.100 C1A  PHO 6   
PHO C2A  C2A   C 0 1 N N S 7.273  4.796  -1.340 -2.024  -0.690 -1.340 C2A  PHO 7   
PHO C3A  C3A   C 0 1 N N S 7.368  4.391  0.111  -1.496  0.723  -1.015 C3A  PHO 8   
PHO C4A  C4A   C 0 1 Y N N 8.065  3.080  0.101  -2.755  1.479  -0.626 C4A  PHO 9   
PHO CMA  CMA   C 0 1 N N N 8.249  5.438  0.787  -0.510  0.677  0.153  CMA  PHO 10  
PHO CAA  CAA   C 0 1 N N N 5.766  4.954  -1.711 -1.409  -1.727 -0.398 CAA  PHO 11  
PHO CBA  CBA   C 0 1 N N N 5.095  6.085  -1.108 0.059   -1.945 -0.767 CBA  PHO 12  
PHO CGA  CGA   C 0 1 N N N 3.708  5.854  -0.791 0.705   -2.849 0.251  CGA  PHO 13  
PHO O1A  O1A   O 0 1 N N N 3.221  4.730  -0.962 0.076   -3.221 1.213  O1A  PHO 14  
PHO O2A  O2A   O 0 1 N N N 2.984  6.865  -0.298 1.978   -3.241 0.089  O2A  PHO 15  
PHO NB   "N B" N 0 1 Y N N 9.524  0.401  0.441  -5.224  3.015  0.182  NB   PHO 16  
PHO C1B  C1B   C 0 1 Y N N 8.964  1.147  1.425  -3.939  3.493  0.104  C1B  PHO 17  
PHO C2B  C2B   C 0 1 Y N N 9.149  0.468  2.700  -3.948  4.852  0.450  C2B  PHO 18  
PHO C3B  C3B   C 0 1 Y N N 9.845  -0.699 2.444  -5.250  5.204  0.753  C3B  PHO 19  
PHO C4B  C4B   C 0 1 Y N N 10.081 -0.720 1.007  -6.056  4.037  0.592  C4B  PHO 20  
PHO CMB  CMB   C 0 1 N N N 8.653  1.001  4.039  -2.751  5.767  0.487  CMB  PHO 21  
PHO CAB  CAB   C 0 1 N N N 10.179 -1.589 3.576  -5.720  6.539  1.165  CAB  PHO 22  
PHO CBB  CBB   C 0 1 N N N 9.901  -2.821 3.641  -5.322  7.618  0.500  CBB  PHO 23  
PHO NC   "N C" N 0 1 Y N N 10.522 -0.832 -2.000 -7.962  1.691  0.272  NC   PHO 24  
PHO C1C  C1C   C 0 1 Y N N 10.960 -1.745 -1.092 -8.263  2.919  0.691  C1C  PHO 25  
PHO C2C  C2C   C 0 1 N N N 11.679 -2.817 -1.787 -9.657  2.957  0.985  C2C  PHO 26  
PHO C3C  C3C   C 0 1 N N N 11.639 -2.519 -3.128 -10.152 1.725  0.718  C3C  PHO 27  
PHO C4C  C4C   C 0 1 Y N N 10.906 -1.249 -3.258 -9.066  0.935  0.267  C4C  PHO 28  
PHO CMC  CMC   C 0 1 N N N 12.327 -4.031 -1.107 -10.433 4.143  1.497  CMC  PHO 29  
PHO CAC  CAC   C 0 1 N N N 12.205 -3.303 -4.256 -11.583 1.279  0.875  CAC  PHO 30  
PHO CBC  CBC   C 0 1 N N N 13.727 -3.313 -4.182 -12.310 1.417  -0.465 CBC  PHO 31  
PHO ND   "N D" N 0 1 Y N N 9.406  1.338  -3.540 -6.724  -0.477 -0.568 ND   PHO 32  
PHO C1D  C1D   C 0 1 Y N N 9.893  0.664  -4.595 -7.979  -1.064 -0.528 C1D  PHO 33  
PHO C2D  C2D   C 0 1 Y N N 9.585  1.326  -5.817 -7.861  -2.385 -0.952 C2D  PHO 34  
PHO C3D  C3D   C 0 1 Y N N 8.861  2.468  -5.431 -6.514  -2.617 -1.248 C3D  PHO 35  
PHO C4D  C4D   C 0 1 Y N N 8.787  2.441  -4.025 -5.816  -1.416 -0.996 C4D  PHO 36  
PHO CMD  CMD   C 0 1 N N N 9.945  0.891  -7.251 -8.983  -3.384 -1.072 CMD  PHO 37  
PHO CAD  CAD   C 0 1 N N N 8.180  3.638  -5.868 -5.572  -3.639 -1.715 CAD  PHO 38  
PHO OBD  OBD   O 0 1 N N N 7.990  4.088  -6.988 -5.832  -4.782 -2.027 OBD  PHO 39  
PHO CBD  CBD   C 0 1 N N R 7.594  4.331  -4.594 -4.210  -2.978 -1.728 CBD  PHO 40  
PHO CGD  CGD   C 0 1 N N N 7.920  5.816  -4.509 -3.273  -3.692 -0.788 CGD  PHO 41  
PHO O1D  O1D   O 0 1 N N N 7.055  6.642  -4.602 -3.342  -3.492 0.401  O1D  PHO 42  
PHO O2D  O2D   O 0 1 N N N 9.195  6.107  -4.278 -2.361  -4.550 -1.273 O2D  PHO 43  
PHO CED  CED   C 0 1 N N N 9.656  7.448  -4.009 -1.542  -5.329 -0.362 CED  PHO 44  
PHO C1   C1    C 0 1 N N N 1.597  6.690  0.073  2.566   -4.198 1.009  C1   PHO 45  
PHO C2   C2    C 0 1 N N N 1.550  6.756  1.616  4.027   -4.376 0.684  C2   PHO 46  
PHO C3   C3    C 0 1 N N N 1.517  7.809  2.487  4.912   -4.417 1.649  C3   PHO 47  
PHO C4   C4    C 0 1 N N N 2.220  9.202  2.246  4.460   -4.451 3.086  C4   PHO 48  
PHO C5   C5    C 0 1 N N N 0.775  7.660  3.819  6.383   -4.429 1.322  C5   PHO 49  
PHO C6   C6    C 0 1 N N N 1.519  6.968  4.965  6.929   -3.001 1.375  C6   PHO 50  
PHO C7   C7    C 0 1 N N N 0.445  6.625  5.975  8.423   -3.014 1.042  C7   PHO 51  
PHO C8   C8    C 0 1 N N R -0.171 5.238  5.952  8.969   -1.586 1.096  C8   PHO 52  
PHO C9   C9    C 0 1 N N N -1.605 5.318  5.447  8.878   -1.058 2.529  C9   PHO 53  
PHO C10  C10   C 0 1 N N N -0.091 4.630  7.354  10.431  -1.581 0.643  C10  PHO 54  
PHO C11  C11   C 0 1 N N N -1.125 3.591  7.703  10.940  -0.140 0.576  C11  PHO 55  
PHO C12  C12   C 0 1 N N N -0.397 2.505  8.412  12.401  -0.136 0.123  C12  PHO 56  
PHO C13  C13   C 0 1 N N R 0.583  1.655  7.611  12.911  1.305  0.057  C13  PHO 57  
PHO C14  C14   C 0 1 N N N -0.204 0.601  6.854  12.921  1.908  1.464  C14  PHO 58  
PHO C15  C15   C 0 1 N N N 1.602  0.964  8.537  14.330  1.319  -0.514 C15  PHO 59  
PHO C16  C16   C 0 1 N N N 2.763  1.766  9.111  14.792  2.766  -0.697 C16  PHO 60  
PHO C17  C17   C 0 1 N N N 3.432  1.075  10.292 16.212  2.779  -1.268 C17  PHO 61  
PHO C18  C18   C 0 1 N N N 4.574  0.106  9.964  16.674  4.226  -1.451 C18  PHO 62  
PHO C19  C19   C 0 1 N N N 5.685  0.260  10.968 18.135  4.241  -1.904 C19  PHO 63  
PHO C20  C20   C 0 1 N N N 4.119  -1.337 10.005 15.805  4.909  -2.509 C20  PHO 64  
PHO HHB  HHB   H 0 1 N N N 7.990  2.770  2.181  -1.847  3.341  -0.243 HHB  PHO 65  
PHO HHC  HHC   H 0 1 N N N 11.148 -2.511 0.889  -7.856  4.944  1.150  HHC  PHO 66  
PHO HHD  HHD   H 0 1 N N N 10.968 -1.014 -5.360 -10.089 -0.936 -0.118 HHD  PHO 67  
PHO H2A  H2A   H 0 1 N N N 7.747  5.755  -1.598 -1.822  -0.948 -2.380 H2A  PHO 68  
PHO H3A  H3A   H 0 1 N N N 6.400  4.321  0.628  -1.032  1.173  -1.893 H3A  PHO 69  
PHO HMA1 1HMA  H 0 0 N N N 8.461  5.127  1.821  -0.864  -0.034 0.900  HMA1 PHO 70  
PHO HMA2 2HMA  H 0 0 N N N 9.194  5.535  0.232  0.469   0.363  -0.210 HMA2 PHO 71  
PHO HMA3 3HMA  H 0 0 N N N 7.727  6.406  0.795  -0.431  1.667  0.602  HMA3 PHO 72  
PHO HAA1 1HAA  H 0 0 N N N 5.704  5.075  -2.803 -1.477  -1.370 0.630  HAA1 PHO 73  
PHO HAA2 2HAA  H 0 0 N N N 5.260  4.056  -1.327 -1.951  -2.669 -0.491 HAA2 PHO 74  
PHO HBA1 1HBA  H 0 0 N N N 5.619  6.329  -0.172 0.122   -2.405 -1.753 HBA1 PHO 75  
PHO HBA2 2HBA  H 0 0 N N N 5.120  6.899  -1.847 0.576   -0.985 -0.781 HBA2 PHO 76  
PHO HNB  HNB   H 0 1 N N N 9.530  0.628  -0.533 -5.502  2.108  -0.019 HNB  PHO 77  
PHO HMB1 1HMB  H 0 0 N N N 8.534  0.166  4.745  -3.066  6.765  0.792  HMB1 PHO 78  
PHO HMB2 2HMB  H 0 0 N N N 9.383  1.719  4.441  -2.022  5.382  1.200  HMB2 PHO 79  
PHO HMB3 3HMB  H 0 0 N N N 7.684  1.503  3.898  -2.300  5.815  -0.504 HMB3 PHO 80  
PHO HAB  HAB   H 0 1 N N N 10.702 -1.152 4.414  -6.389  6.639  2.008  HAB  PHO 81  
PHO HBB1 1HBB  H 0 0 N N N 10.253 -3.243 4.571  -5.598  8.601  0.852  HBB1 PHO 82  
PHO HBB2 2HBB  H 0 0 N N N 9.383  -3.375 2.872  -4.722  7.512  -0.392 HBB2 PHO 83  
PHO HMC1 1HMC  H 0 0 N N N 12.482 -4.828 -1.849 -10.424 4.140  2.587  HMC1 PHO 84  
PHO HMC2 2HMC  H 0 0 N N N 13.296 -3.737 -0.678 -9.975  5.062  1.133  HMC2 PHO 85  
PHO HMC3 3HMC  H 0 0 N N N 11.667 -4.398 -0.307 -11.462 4.085  1.143  HMC3 PHO 86  
PHO HAC1 1HAC  H 0 0 N N N 11.833 -4.337 -4.200 -12.077 1.899  1.622  HAC1 PHO 87  
PHO HAC2 2HAC  H 0 0 N N N 11.896 -2.840 -5.205 -11.606 0.237  1.194  HAC2 PHO 88  
PHO HBC1 1HBC  H 0 0 N N N 14.144 -3.315 -5.200 -11.816 0.797  -1.212 HBC1 PHO 89  
PHO HBC2 2HBC  H 0 0 N N N 14.074 -2.417 -3.646 -13.345 1.094  -0.351 HBC2 PHO 90  
PHO HBC3 3HBC  H 0 0 N N N 14.062 -4.214 -3.647 -12.288 2.459  -0.784 HBC3 PHO 91  
PHO HND  HND   H 0 1 N N N 9.485  1.075  -2.578 -6.521  0.442  -0.333 HND  PHO 92  
PHO HMD1 1HMD  H 0 0 N N N 10.031 1.780  -7.894 -9.092  -3.923 -0.131 HMD1 PHO 93  
PHO HMD2 2HMD  H 0 0 N N N 10.904 0.352  -7.241 -9.912  -2.862 -1.302 HMD2 PHO 94  
PHO HMD3 3HMD  H 0 0 N N N 9.157  0.231  -7.642 -8.756  -4.091 -1.871 HMD3 PHO 95  
PHO HBD  HBD   H 0 1 N N N 6.494  4.333  -4.612 -3.801  -2.974 -2.739 HBD  PHO 96  
PHO HED1 1HED  H 0 0 N N N 9.773  7.585  -2.924 -0.882  -4.663 0.194  HED1 PHO 97  
PHO HED2 2HED  H 0 0 N N N 10.624 7.609  -4.506 -2.185  -5.868 0.334  HED2 PHO 98  
PHO HED3 3HED  H 0 0 N N N 8.922  8.172  -4.393 -0.945  -6.042 -0.930 HED3 PHO 99  
PHO H11  1H1   H 0 1 N N N 0.976  7.485  -0.367 2.463   -3.831 2.030  H11  PHO 100 
PHO H12  2H1   H 0 1 N N N 1.203  5.732  -0.297 2.053   -5.155 0.914  H12  PHO 101 
PHO H2   H2    H 0 1 N N N 1.542  5.789  2.096  4.343   -4.470 -0.344 H2   PHO 102 
PHO H41  1H4   H 0 1 N N N 2.383  9.703  3.212  3.373   -4.530 3.123  H41  PHO 103 
PHO H42  2H4   H 0 1 N N N 3.187  9.043  1.747  4.903   -5.313 3.586  H42  PHO 104 
PHO H43  3H4   H 0 1 N N N 1.579  9.831  1.611  4.775   -3.537 3.589  H43  PHO 105 
PHO H51  1H5   H 0 1 N N N 0.529  8.675  4.164  6.911   -5.048 2.047  H51  PHO 106 
PHO H52  2H5   H 0 1 N N N -0.082 7.007  3.598  6.529   -4.837 0.321  H52  PHO 107 
PHO H61  1H6   H 0 1 N N N 2.033  6.062  4.612  6.401   -2.383 0.649  H61  PHO 108 
PHO H62  2H6   H 0 1 N N N 2.301  7.611  5.397  6.783   -2.593 2.375  H62  PHO 109 
PHO H71  1H7   H 0 1 N N N 0.903  6.745  6.968  8.951   -3.632 1.768  H71  PHO 110 
PHO H72  2H7   H 0 1 N N N -0.389 7.295  5.719  8.569   -3.422 0.042  H72  PHO 111 
PHO H8   H8    H 0 1 N N N 0.385  4.584  5.263  8.382   -0.947 0.435  H8   PHO 112 
PHO H91  1H9   H 0 1 N N N -2.295 5.337  6.303  9.267   -0.040 2.567  H91  PHO 113 
PHO H92  2H9   H 0 1 N N N -1.733 6.234  4.852  7.837   -1.061 2.851  H92  PHO 114 
PHO H93  3H9   H 0 1 N N N -1.822 4.440  4.821  9.465   -1.696 3.189  H93  PHO 115 
PHO H101 1H10  H 0 0 N N N 0.894  4.149  7.442  11.033  -2.147 1.354  H101 PHO 116 
PHO H102 2H10  H 0 0 N N N -0.271 5.466  8.046  10.507  -2.039 -0.343 H102 PHO 117 
PHO H111 1H11  H 0 0 N N N -1.903 4.022  8.350  10.338  0.426  -0.134 H111 PHO 118 
PHO H112 2H11  H 0 0 N N N -1.631 3.212  6.803  10.864  0.318  1.563  H112 PHO 119 
PHO H121 1H12  H 0 0 N N N 0.183  2.985  9.214  13.003  -0.702 0.834  H121 PHO 120 
PHO H122 2H12  H 0 0 N N N -1.183 1.802  8.727  12.477  -0.594 -0.863 H122 PHO 121 
PHO H13  H13   H 0 1 N N N 1.137  2.303  6.916  12.255  1.893  -0.585 H13  PHO 122 
PHO H141 1H14  H 0 0 N N N -0.394 0.951  5.829  13.577  1.320  2.106  H141 PHO 123 
PHO H142 2H14  H 0 0 N N N 0.374  -0.334 6.821  13.284  2.934  1.416  H142 PHO 124 
PHO H143 3H14  H 0 0 N N N -1.162 0.423  7.364  11.910  1.898  1.870  H143 PHO 125 
PHO H151 1H15  H 0 0 N N N 1.030  0.591  9.400  15.003  0.806  0.173  H151 PHO 126 
PHO H152 2H15  H 0 0 N N N 2.090  0.224  7.886  14.338  0.810  -1.478 H152 PHO 127 
PHO H161 1H16  H 0 0 N N N 3.514  1.904  8.319  14.119  3.278  -1.384 H161 PHO 128 
PHO H162 2H16  H 0 0 N N N 2.360  2.724  9.471  14.784  3.275  0.267  H162 PHO 129 
PHO H171 1H17  H 0 0 N N N 3.850  1.864  10.935 16.885  2.267  -0.581 H171 PHO 130 
PHO H172 2H17  H 0 0 N N N 2.647  0.459  10.755 16.220  2.270  -2.232 H172 PHO 131 
PHO H18  H18   H 0 1 N N N 4.918  0.351  8.948  16.581  4.760  -0.505 H18  PHO 132 
PHO H191 1H19  H 0 0 N N N 6.651  0.298  10.444 18.228  3.708  -2.850 H191 PHO 133 
PHO H192 2H19  H 0 0 N N N 5.540  1.191  11.536 18.465  5.272  -2.034 H192 PHO 134 
PHO H193 3H19  H 0 0 N N N 5.676  -0.596 11.659 18.754  3.755  -1.150 H193 PHO 135 
PHO H201 1H20  H 0 0 N N N 4.009  -1.717 8.978  15.898  4.376  -3.455 H201 PHO 136 
PHO H202 2H20  H 0 0 N N N 4.865  -1.942 10.541 14.764  4.898  -2.187 H202 PHO 137 
PHO H203 3H20  H 0 0 N N N 3.152  -1.402 10.525 16.135  5.940  -2.640 H203 PHO 138 
# 
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 
PHO CHA C1A  DOUB Y Z 1   
PHO CHA C4D  SING Y N 2   
PHO CHA CBD  SING N N 3   
PHO CHB C4A  SING Y N 4   
PHO CHB C1B  DOUB Y Z 5   
PHO CHB HHB  SING N N 6   
PHO CHC C4B  DOUB Y Z 7   
PHO CHC C1C  SING Y N 8   
PHO CHC HHC  SING N N 9   
PHO CHD C4C  DOUB Y Z 10  
PHO CHD C1D  SING Y N 11  
PHO CHD HHD  SING N N 12  
PHO NA  C1A  SING Y N 13  
PHO NA  C4A  DOUB Y N 14  
PHO C1A C2A  SING N N 15  
PHO C2A C3A  SING N N 16  
PHO C2A CAA  SING N N 17  
PHO C2A H2A  SING N N 18  
PHO C3A C4A  SING N N 19  
PHO C3A CMA  SING N N 20  
PHO C3A H3A  SING N N 21  
PHO CMA HMA1 SING N N 22  
PHO CMA HMA2 SING N N 23  
PHO CMA HMA3 SING N N 24  
PHO CAA CBA  SING N N 25  
PHO CAA HAA1 SING N N 26  
PHO CAA HAA2 SING N N 27  
PHO CBA CGA  SING N N 28  
PHO CBA HBA1 SING N N 29  
PHO CBA HBA2 SING N N 30  
PHO CGA O1A  DOUB N N 31  
PHO CGA O2A  SING N N 32  
PHO O2A C1   SING N N 33  
PHO NB  C1B  SING Y N 34  
PHO NB  C4B  SING Y N 35  
PHO NB  HNB  SING N N 36  
PHO C1B C2B  SING Y N 37  
PHO C2B C3B  DOUB Y N 38  
PHO C2B CMB  SING N N 39  
PHO C3B C4B  SING Y N 40  
PHO C3B CAB  SING N N 41  
PHO CMB HMB1 SING N N 42  
PHO CMB HMB2 SING N N 43  
PHO CMB HMB3 SING N N 44  
PHO CAB CBB  DOUB N N 45  
PHO CAB HAB  SING N N 46  
PHO CBB HBB1 SING N N 47  
PHO CBB HBB2 SING N N 48  
PHO NC  C1C  DOUB Y N 49  
PHO NC  C4C  SING Y N 50  
PHO C1C C2C  SING N N 51  
PHO C2C C3C  DOUB N N 52  
PHO C2C CMC  SING N N 53  
PHO C3C C4C  SING N N 54  
PHO C3C CAC  SING N N 55  
PHO CMC HMC1 SING N N 56  
PHO CMC HMC2 SING N N 57  
PHO CMC HMC3 SING N N 58  
PHO CAC CBC  SING N N 59  
PHO CAC HAC1 SING N N 60  
PHO CAC HAC2 SING N N 61  
PHO CBC HBC1 SING N N 62  
PHO CBC HBC2 SING N N 63  
PHO CBC HBC3 SING N N 64  
PHO ND  C1D  SING Y N 65  
PHO ND  C4D  SING Y N 66  
PHO ND  HND  SING N N 67  
PHO C1D C2D  DOUB Y N 68  
PHO C2D C3D  SING Y N 69  
PHO C2D CMD  SING N N 70  
PHO C3D C4D  DOUB Y N 71  
PHO C3D CAD  SING N N 72  
PHO CMD HMD1 SING N N 73  
PHO CMD HMD2 SING N N 74  
PHO CMD HMD3 SING N N 75  
PHO CAD OBD  DOUB N N 76  
PHO CAD CBD  SING N N 77  
PHO CBD CGD  SING N N 78  
PHO CBD HBD  SING N N 79  
PHO CGD O1D  DOUB N N 80  
PHO CGD O2D  SING N N 81  
PHO O2D CED  SING N N 82  
PHO CED HED1 SING N N 83  
PHO CED HED2 SING N N 84  
PHO CED HED3 SING N N 85  
PHO C1  C2   SING N N 86  
PHO C1  H11  SING N N 87  
PHO C1  H12  SING N N 88  
PHO C2  C3   DOUB N N 89  
PHO C2  H2   SING N N 90  
PHO C3  C4   SING N N 91  
PHO C3  C5   SING N N 92  
PHO C4  H41  SING N N 93  
PHO C4  H42  SING N N 94  
PHO C4  H43  SING N N 95  
PHO C5  C6   SING N N 96  
PHO C5  H51  SING N N 97  
PHO C5  H52  SING N N 98  
PHO C6  C7   SING N N 99  
PHO C6  H61  SING N N 100 
PHO C6  H62  SING N N 101 
PHO C7  C8   SING N N 102 
PHO C7  H71  SING N N 103 
PHO C7  H72  SING N N 104 
PHO C8  C9   SING N N 105 
PHO C8  C10  SING N N 106 
PHO C8  H8   SING N N 107 
PHO C9  H91  SING N N 108 
PHO C9  H92  SING N N 109 
PHO C9  H93  SING N N 110 
PHO C10 C11  SING N N 111 
PHO C10 H101 SING N N 112 
PHO C10 H102 SING N N 113 
PHO C11 C12  SING N N 114 
PHO C11 H111 SING N N 115 
PHO C11 H112 SING N N 116 
PHO C12 C13  SING N N 117 
PHO C12 H121 SING N N 118 
PHO C12 H122 SING N N 119 
PHO C13 C14  SING N N 120 
PHO C13 C15  SING N N 121 
PHO C13 H13  SING N N 122 
PHO C14 H141 SING N N 123 
PHO C14 H142 SING N N 124 
PHO C14 H143 SING N N 125 
PHO C15 C16  SING N N 126 
PHO C15 H151 SING N N 127 
PHO C15 H152 SING N N 128 
PHO C16 C17  SING N N 129 
PHO C16 H161 SING N N 130 
PHO C16 H162 SING N N 131 
PHO C17 C18  SING N N 132 
PHO C17 H171 SING N N 133 
PHO C17 H172 SING N N 134 
PHO C18 C19  SING N N 135 
PHO C18 C20  SING N N 136 
PHO C18 H18  SING N N 137 
PHO C19 H191 SING N N 138 
PHO C19 H192 SING N N 139 
PHO C19 H193 SING N N 140 
PHO C20 H201 SING N N 141 
PHO C20 H202 SING N N 142 
PHO C20 H203 SING N N 143 
# 
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 
PHO SMILES           ACDLabs              10.04 O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c2nc(cc1c(c(c(n1)cc5nc(cc4c(c3C(=O)C(C(=O)OC)c2c3n4)C)C(=C5C)CC)\C=C)C)C6C 
PHO InChI            InChI                1.02b 
;InChI=1/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
;
PHO InChIKey         InChI                1.02b CQIKWXUXPNUNDV-RCBXBCQGBZ 
PHO SMILES_CANONICAL CACTVS               3.341 CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C 
PHO SMILES           CACTVS               3.341 CCc1c(C)c2cc3[nH]c(cc4nc([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C 
PHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC/1=C(c2\cc/3\c(c(/c(/[nH]3)c/c4n/c(c/5\c6c(c(c([nH]6)\cc1/n2)C)C(=O)[C@@H]5C(=O)OC)/[C@H]([C@@H]4C)CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C=C)C 
PHO SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(c2cc3c(c(c([nH]3)cc4nc(c5c6c(c(c([nH]6)cc1n2)C)C(=O)C5C(=O)OC)C(C4C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C=C)C 
# 
_pdbx_chem_comp_identifier.comp_id           PHO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "methyl (3S,4S,21R)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylate" 
# 
