data_MDE
# 
_chem_comp.id                                    MDE 
_chem_comp.name                                  "5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H55 N7 O18 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2003-07-10 
_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                        994.877 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MDE 
_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        1PS9 
_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 
MDE P1A    AP1  P 0 1 N N R 25.754 5.259  22.978 -6.656  -0.136 0.247  P1A    MDE 1   
MDE O1A    AO1  O 0 1 N N N 25.337 6.018  24.191 -6.858  -0.712 1.737  O1A    MDE 2   
MDE O2A    AO2  O 0 1 N N N 25.697 6.069  21.757 -6.122  1.242  0.319  O2A    MDE 3   
MDE O5B    AO5* O 0 1 N N N 27.236 4.659  23.100 -8.072  -0.124 -0.519 O5B    MDE 4   
MDE C5B    AC5* C 0 1 N N N 28.096 4.019  22.145 -8.906  0.810  0.169  C5B    MDE 5   
MDE C4B    AC4* C 0 1 N N R 29.388 3.669  22.832 -10.275 0.871  -0.513 C4B    MDE 6   
MDE O4B    AO4* O 0 1 N N N 30.431 3.026  22.074 -10.958 -0.383 -0.348 O4B    MDE 7   
MDE C1B    AC1* C 0 1 N N R 31.308 4.062  21.579 -12.366 -0.083 -0.232 C1B    MDE 8   
MDE N9A    AN9  N 1 1 Y N N 31.107 4.247  20.103 -13.075 -1.184 0.425  N9A    MDE 9   
MDE C4A    AC4  C 0 1 Y N N 32.208 4.395  19.285 -14.391 -1.441 0.301  C4A    MDE 10  
MDE N3A    AN3  N 0 1 Y N N 33.453 4.383  19.724 -15.395 -0.878 -0.379 N3A    MDE 11  
MDE C2A    AC2  C 0 1 Y N N 34.423 4.553  18.702 -16.612 -1.372 -0.305 C2A    MDE 12  
MDE N1A    AN1  N 0 1 Y N N 34.114 4.722  17.317 -16.905 -2.432 0.425  N1A    MDE 13  
MDE C6A    AC6  C 0 1 Y N N 32.801 4.733  16.864 -15.968 -3.061 1.131  C6A    MDE 14  
MDE N6A    AN6  N 0 1 N N N 32.507 4.897  15.506 -16.284 -4.173 1.895  N6A    MDE 15  
MDE C5A    AC5  C 0 1 Y N N 31.750 4.559  17.899 -14.660 -2.575 1.085  C5A    MDE 16  
MDE N7A    AN7  N 0 1 Y N N 30.324 4.504  17.929 -13.459 -2.938 1.656  N7A    MDE 17  
MDE C8A    AC8  C 0 1 Y N N 30.000 4.318  19.260 -12.528 -2.059 1.222  C8A    MDE 18  
MDE C2B    AC2* C 0 1 N N R 31.050 5.356  22.421 -12.393 1.191  0.649  C2B    MDE 19  
MDE O2B    AO2* O 0 1 N N N 32.366 5.909  22.938 -13.582 1.948  0.416  O2B    MDE 20  
MDE C3B    AC3* C 0 1 N N S 30.017 4.902  23.508 -11.142 1.960  0.148  C3B    MDE 21  
MDE O3B    AO3* O 0 1 N N N 30.696 4.510  24.734 -11.516 2.957  -0.804 O3B    MDE 22  
MDE P3B    AP3* P 0 1 N N N 29.904 4.690  26.168 -11.013 4.370  -0.219 P3B    MDE 23  
MDE O7B    AO7* O 0 1 N N N 28.899 5.770  26.172 -11.285 5.528  -1.304 O7B    MDE 24  
MDE O8B    AO8* O 0 1 N N N 29.255 3.298  26.240 -11.815 4.706  1.137  O8B    MDE 25  
MDE O9B    AO9* O 0 1 N N N 30.850 4.866  27.297 -9.564  4.297  0.071  O9B    MDE 26  
MDE O3A    AO3  O 0 1 N N N 25.084 3.815  22.936 -5.620  -1.072 -0.554 O3A    MDE 27  
MDE P2A    AP2  P 0 1 N N S 23.547 3.829  22.600 -4.152  -0.734 0.014  P2A    MDE 28  
MDE O4A    AO4  O 0 1 N N N 23.002 2.451  22.588 -3.925  -1.508 1.408  O4A    MDE 29  
MDE O5A    AO5  O 0 1 N N N 22.821 4.667  23.590 -4.032  0.725  0.235  O5A    MDE 30  
MDE O6A    AO6  O 0 1 N N N 23.479 4.480  21.109 -3.042  -1.209 -1.051 O6A    MDE 31  
MDE CCP    PC12 C 0 1 N N N 22.238 5.090  20.838 -1.776  -0.778 -0.548 CCP    MDE 32  
MDE CBP    PC11 C 0 1 N N N 22.093 5.762  19.452 -0.671  -1.200 -1.518 CBP    MDE 33  
MDE CDP    PC13 C 0 1 N N N 22.258 4.717  18.329 -0.671  -2.723 -1.660 CDP    MDE 34  
MDE CEP    PC14 C 0 1 N N N 20.581 6.345  19.528 -0.921  -0.560 -2.885 CEP    MDE 35  
MDE CAP    PC10 C 0 1 N N N 23.181 6.917  19.357 0.664   -0.745 -0.987 CAP    MDE 36  
MDE OAP    PO10 O 0 1 N N N 24.543 6.465  19.217 0.716   -0.030 -0.016 OAP    MDE 37  
MDE C9P    PC9  C 0 1 N N R 22.814 7.968  18.248 1.935   -1.184 -1.669 C9P    MDE 38  
MDE O9P    PO9  O 0 1 N N N 22.001 8.860  18.478 1.762   -1.120 -3.086 O9P    MDE 39  
MDE N8P    PN8  N 0 1 N N N 23.437 7.866  16.997 3.036   -0.297 -1.270 N8P    MDE 40  
MDE C7P    PC7  C 0 1 N N N 23.154 8.793  15.925 4.244   -1.130 -1.196 C7P    MDE 41  
MDE C6P    PC6  C 0 1 N N N 21.771 8.545  15.339 5.436   -0.265 -0.783 C6P    MDE 42  
MDE C5P    PC5  C 0 1 N N N 21.379 9.476  14.233 6.675   -1.120 -0.708 C5P    MDE 43  
MDE O5P    PO5  O 0 1 N N N 21.182 10.675 14.444 6.610   -2.304 -0.960 O5P    MDE 44  
MDE N4P    PN4  N 0 1 N N N 21.260 8.910  12.977 7.854   -0.567 -0.361 N4P    MDE 45  
MDE C3P    PC3  C 0 1 N N N 20.889 9.715  11.819 9.059   -1.398 -0.287 C3P    MDE 46  
MDE C2P    PC2  C 0 1 N N N 19.394 10.085 11.731 10.251  -0.533 0.126  C2P    MDE 47  
MDE S1P    PS1  S 0 1 N N N 18.239 8.691  12.041 11.739  -1.560 0.216  S1P    MDE 48  
MDE "C1'"  C1*  C 0 1 N N N 18.317 7.676  10.572 12.920  -0.344 0.698  "C1'"  MDE 49  
MDE "O1'"  O1*  O 0 1 N N N 19.033 7.974  9.635  12.573  0.810  0.862  "O1'"  MDE 50  
MDE "C2'"  C2*  C 0 1 N N N 17.469 6.436  10.464 14.326  -0.725 0.902  "C2'"  MDE 51  
MDE "C3'"  C3*  C 0 1 N N N 16.692 5.949  11.577 15.218  0.192  1.266  "C3'"  MDE 52  
MDE "C4'"  C4*  C 0 1 N N N 15.820 4.746  11.425 16.658  -0.199 1.475  "C4'"  MDE 53  
MDE "C5'"  C5*  C 0 1 N N S 15.160 4.293  12.746 17.557  0.681  0.604  "C5'"  MDE 54  
MDE SG     SG   S 0 1 N N N 14.052 2.883  12.374 17.441  2.403  1.162  SG     MDE 55  
MDE CB     CB   C 0 1 N N N 15.011 1.689  11.402 18.372  3.226  -0.159 CB     MDE 56  
MDE CB1    CB1  C 0 1 N N N 14.118 0.473  11.060 18.504  4.694  0.158  CB1    MDE 57  
MDE OB1    OB1  O 0 1 N N N 14.778 -0.526 10.293 19.596  5.208  0.195  OB1    MDE 58  
MDE "C6'"  C6*  C 0 1 N N N 16.137 3.755  13.816 19.006  0.204  0.721  "C6'"  MDE 59  
MDE "C7'"  C7*  C 0 1 N N N 16.706 4.803  14.775 19.117  -1.224 0.183  "C7'"  MDE 60  
MDE "C8'"  C8*  C 0 1 N N N 17.670 4.202  15.795 20.580  -1.671 0.221  "C8'"  MDE 61  
MDE "C9'"  C9*  C 0 1 N N N 18.269 5.235  16.736 20.691  -3.099 -0.316 "C9'"  MDE 62  
MDE C10    C10  C 0 1 N N N 19.488 5.906  16.100 22.154  -3.545 -0.278 C10    MDE 63  
MDE HO2    HO2  H 0 1 N N N 25.963 5.585  20.984 ?       ?      ?      HO2    MDE 64  
MDE "H5'1" 1H5* H 0 0 N N N 28.251 4.633  21.227 -9.030  0.493  1.204  "H5'1" MDE 65  
MDE "H5'2" 2H5* H 0 0 N N N 27.616 3.138  21.658 -8.444  1.797  0.144  "H5'2" MDE 66  
MDE "H4'"  H4*  H 0 1 N N N 29.027 2.895  23.549 -10.151 1.089  -1.573 "H4'"  MDE 67  
MDE "H1'"  H1*  H 0 1 N N N 32.381 3.786  21.701 -12.797 0.119  -1.213 "H1'"  MDE 68  
MDE H4     H4   H 0 1 N N N 35.484 4.554  19.003 -17.402 -0.891 -0.863 H4     MDE 69  
MDE HN61   1HN6 H 0 0 N N N 33.016 4.184  14.984 -15.592 -4.623 2.405  HN61   MDE 70  
MDE HN62   2HN6 H 0 0 N N N 31.543 4.905  15.173 -17.196 -4.502 1.919  HN62   MDE 71  
MDE HN7    HN7  H 0 1 N N N 29.667 4.582  17.153 -13.310 -3.684 2.258  HN7    MDE 72  
MDE H8     H8   H 0 1 N N N 28.959 4.234  19.615 -11.483 -2.079 1.495  H8     MDE 73  
MDE H1     H1   H 0 1 N N N 30.624 6.216  21.853 -12.298 0.936  1.705  H1     MDE 74  
MDE H2     H2   H 0 1 N N N 32.209 6.694  23.449 -14.327 1.381  0.661  H2     MDE 75  
MDE H3     H3   H 0 1 N N N 29.289 5.694  23.802 -10.612 2.413  0.986  H3     MDE 76  
MDE "H7'"  H7*  H 0 1 N N N 28.443 5.874  26.999 -10.971 6.356  -0.915 "H7'"  MDE 77  
MDE "H8'"  H8*  H 0 1 N N N 28.799 3.402  27.067 -12.753 4.745  0.904  "H8'"  MDE 78  
MDE HO5    HO5  H 0 1 N N N 21.893 4.676  23.387 ?       ?      ?      HO5    MDE 79  
MDE H121   1H12 H 0 0 N N N 21.997 5.826  21.640 -1.598  -1.234 0.426  H121   MDE 80  
MDE H122   2H12 H 0 0 N N N 21.415 4.352  20.987 -1.775  0.307  -0.446 H122   MDE 81  
MDE H131   1H13 H 0 0 N N N 21.554 3.861  18.451 -0.493  -3.179 -0.687 H131   MDE 82  
MDE H132   2H13 H 0 0 N N N 22.154 5.201  17.330 -1.637  -3.052 -2.044 H132   MDE 83  
MDE H133   3H13 H 0 0 N N N 23.218 4.157  18.421 0.116   -3.024 -2.352 H133   MDE 84  
MDE H141   1H14 H 0 0 N N N 20.370 7.006  20.401 -0.231  -0.982 -3.616 H141   MDE 85  
MDE H142   2H14 H 0 0 N N N 20.477 6.829  18.529 -1.946  -0.758 -3.197 H142   MDE 86  
MDE H143   3H14 H 0 0 N N N 19.795 5.595  19.777 -0.764  0.517  -2.817 H143   MDE 87  
MDE H9     H9   H 0 1 N N N 22.006 8.736  18.239 2.169   -2.208 -1.377 H9     MDE 88  
MDE HO9    HO9  H 0 1 N N N 21.779 9.495  17.808 1.557   -0.200 -3.301 HO9    MDE 89  
MDE HN8    HN8  H 0 1 N N N 23.275 6.923  16.644 2.836   0.008  -0.329 HN8    MDE 90  
MDE H71    1H7  H 0 1 N N N 23.944 8.766  15.139 4.438   -1.575 -2.172 H71    MDE 91  
MDE H72    2H7  H 0 1 N N N 23.278 9.851  16.253 4.096   -1.920 -0.460 H72    MDE 92  
MDE H61    1H6  H 0 1 N N N 21.002 8.560  16.146 5.241   0.180  0.193  H61    MDE 93  
MDE H62    2H6  H 0 1 N N N 21.679 7.486  15.003 5.584   0.525  -1.519 H62    MDE 94  
MDE HN4    HN4  H 0 1 N N N 21.444 7.909  12.906 7.906   0.380  -0.159 HN4    MDE 95  
MDE H31    1H3  H 0 1 N N N 21.216 9.211  10.880 9.253   -1.843 -1.264 H31    MDE 96  
MDE H32    2H3  H 0 1 N N N 21.516 10.636 11.774 8.911   -2.189 0.449  H32    MDE 97  
MDE H21    1H2  H 0 1 N N N 19.171 10.561 10.748 10.056  -0.089 1.102  H21    MDE 98  
MDE H22    2H2  H 0 1 N N N 19.165 10.936 12.414 10.399  0.257  -0.610 H22    MDE 99  
MDE "H2'"  H2*  H 0 1 N N N 17.415 5.858  9.526  14.634  -1.750 0.757  "H2'"  MDE 100 
MDE "H3'"  H3*  H 0 1 N N N 16.764 6.491  12.535 14.909  1.217  1.411  "H3'"  MDE 101 
MDE "H4'1" 1H4* H 0 0 N N N 16.385 3.906  10.957 16.795  -1.244 1.198  "H4'1" MDE 102 
MDE "H4'2" 2H4* H 0 0 N N N 15.050 4.914  10.636 16.923  -0.063 2.524  "H4'2" MDE 103 
MDE "H5'"  H5*  H 0 1 N N N 14.659 5.203  13.150 17.235  0.614  -0.435 "H5'"  MDE 104 
MDE HB1    1HB  H 0 1 N N N 15.955 1.389  11.914 19.364  2.781  -0.236 HB1    MDE 105 
MDE HB2    2HB  H 0 1 N N N 15.463 2.150  10.493 17.844  3.105  -1.105 HB2    MDE 106 
MDE HB11   HB1  H 0 0 N N N 13.064 0.326  11.349 17.621  5.286  0.352  HB11   MDE 107 
MDE "H6'1" 1H6* H 0 0 N N N 16.968 3.194  13.327 19.311  0.223  1.767  "H6'1" MDE 108 
MDE "H6'2" 2H6* H 0 0 N N N 15.655 2.931  14.393 19.653  0.862  0.141  "H6'2" MDE 109 
MDE "H7'1" 1H7* H 0 0 N N N 15.889 5.369  15.281 18.754  -1.255 -0.844 "H7'1" MDE 110 
MDE "H7'2" 2H7* H 0 0 N N N 17.185 5.640  14.216 18.517  -1.893 0.801  "H7'2" MDE 111 
MDE "H8'1" 1H8* H 0 0 N N N 18.472 3.617  15.286 20.943  -1.640 1.249  "H8'1" MDE 112 
MDE "H8'2" 2H8* H 0 0 N N N 17.179 3.381  16.368 21.180  -1.002 -0.396 "H8'2" MDE 113 
MDE "H9'1" 1H9* H 0 0 N N N 18.512 4.795  17.731 20.328  -3.130 -1.344 "H9'1" MDE 114 
MDE "H9'2" 2H9* H 0 0 N N N 17.510 5.983  17.064 20.091  -3.767 0.301  "H9'2" MDE 115 
MDE H101   1H10 H 0 0 N N N 19.245 6.346  15.105 22.754  -2.877 -0.896 H101   MDE 116 
MDE H102   2H10 H 0 0 N N N 19.927 6.664  16.790 22.517  -3.514 0.749  H102   MDE 117 
MDE H103   3H10 H 0 0 N N N 20.247 5.158  15.772 22.234  -4.563 -0.661 H103   MDE 118 
# 
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 
MDE P1A   O1A    DOUB N N 1   
MDE P1A   O2A    SING N N 2   
MDE P1A   O5B    SING N N 3   
MDE P1A   O3A    SING N N 4   
MDE O2A   HO2    SING N N 5   
MDE O5B   C5B    SING N N 6   
MDE C5B   C4B    SING N N 7   
MDE C5B   "H5'1" SING N N 8   
MDE C5B   "H5'2" SING N N 9   
MDE C4B   O4B    SING N N 10  
MDE C4B   C3B    SING N N 11  
MDE C4B   "H4'"  SING N N 12  
MDE O4B   C1B    SING N N 13  
MDE C1B   N9A    SING N N 14  
MDE C1B   C2B    SING N N 15  
MDE C1B   "H1'"  SING N N 16  
MDE N9A   C4A    SING Y N 17  
MDE N9A   C8A    DOUB Y N 18  
MDE C4A   N3A    DOUB Y N 19  
MDE C4A   C5A    SING Y N 20  
MDE N3A   C2A    SING Y N 21  
MDE C2A   N1A    DOUB Y N 22  
MDE C2A   H4     SING N N 23  
MDE N1A   C6A    SING Y N 24  
MDE C6A   N6A    SING N N 25  
MDE C6A   C5A    DOUB Y N 26  
MDE N6A   HN61   SING N N 27  
MDE N6A   HN62   SING N N 28  
MDE C5A   N7A    SING Y N 29  
MDE N7A   C8A    SING Y N 30  
MDE N7A   HN7    SING N N 31  
MDE C8A   H8     SING N N 32  
MDE C2B   O2B    SING N N 33  
MDE C2B   C3B    SING N N 34  
MDE C2B   H1     SING N N 35  
MDE O2B   H2     SING N N 36  
MDE C3B   O3B    SING N N 37  
MDE C3B   H3     SING N N 38  
MDE O3B   P3B    SING N N 39  
MDE P3B   O7B    SING N N 40  
MDE P3B   O8B    SING N N 41  
MDE P3B   O9B    DOUB N N 42  
MDE O7B   "H7'"  SING N N 43  
MDE O8B   "H8'"  SING N N 44  
MDE O3A   P2A    SING N N 45  
MDE P2A   O4A    DOUB N N 46  
MDE P2A   O5A    SING N N 47  
MDE P2A   O6A    SING N N 48  
MDE O5A   HO5    SING N N 49  
MDE O6A   CCP    SING N N 50  
MDE CCP   CBP    SING N N 51  
MDE CCP   H121   SING N N 52  
MDE CCP   H122   SING N N 53  
MDE CBP   CDP    SING N N 54  
MDE CBP   CEP    SING N N 55  
MDE CBP   CAP    SING N N 56  
MDE CDP   H131   SING N N 57  
MDE CDP   H132   SING N N 58  
MDE CDP   H133   SING N N 59  
MDE CEP   H141   SING N N 60  
MDE CEP   H142   SING N N 61  
MDE CEP   H143   SING N N 62  
MDE CAP   OAP    DOUB N N 63  
MDE CAP   C9P    SING N N 64  
MDE C9P   O9P    SING N N 65  
MDE C9P   N8P    SING N N 66  
MDE C9P   H9     SING N N 67  
MDE O9P   HO9    SING N N 68  
MDE N8P   C7P    SING N N 69  
MDE N8P   HN8    SING N N 70  
MDE C7P   C6P    SING N N 71  
MDE C7P   H71    SING N N 72  
MDE C7P   H72    SING N N 73  
MDE C6P   C5P    SING N N 74  
MDE C6P   H61    SING N N 75  
MDE C6P   H62    SING N N 76  
MDE C5P   O5P    DOUB N N 77  
MDE C5P   N4P    SING N N 78  
MDE N4P   C3P    SING N N 79  
MDE N4P   HN4    SING N N 80  
MDE C3P   C2P    SING N N 81  
MDE C3P   H31    SING N N 82  
MDE C3P   H32    SING N N 83  
MDE C2P   S1P    SING N N 84  
MDE C2P   H21    SING N N 85  
MDE C2P   H22    SING N N 86  
MDE S1P   "C1'"  SING N N 87  
MDE "C1'" "O1'"  DOUB N N 88  
MDE "C1'" "C2'"  SING N N 89  
MDE "C2'" "C3'"  DOUB N E 90  
MDE "C2'" "H2'"  SING N N 91  
MDE "C3'" "C4'"  SING N N 92  
MDE "C3'" "H3'"  SING N N 93  
MDE "C4'" "C5'"  SING N N 94  
MDE "C4'" "H4'1" SING N N 95  
MDE "C4'" "H4'2" SING N N 96  
MDE "C5'" SG     SING N N 97  
MDE "C5'" "C6'"  SING N N 98  
MDE "C5'" "H5'"  SING N N 99  
MDE SG    CB     SING N N 100 
MDE CB    CB1    SING N N 101 
MDE CB    HB1    SING N N 102 
MDE CB    HB2    SING N N 103 
MDE CB1   OB1    DOUB N N 104 
MDE CB1   HB11   SING N N 105 
MDE "C6'" "C7'"  SING N N 106 
MDE "C6'" "H6'1" SING N N 107 
MDE "C6'" "H6'2" SING N N 108 
MDE "C7'" "C8'"  SING N N 109 
MDE "C7'" "H7'1" SING N N 110 
MDE "C7'" "H7'2" SING N N 111 
MDE "C8'" "C9'"  SING N N 112 
MDE "C8'" "H8'1" SING N N 113 
MDE "C8'" "H8'2" SING N N 114 
MDE "C9'" C10    SING N N 115 
MDE "C9'" "H9'1" SING N N 116 
MDE "C9'" "H9'2" SING N N 117 
MDE C10   H101   SING N N 118 
MDE C10   H102   SING N N 119 
MDE C10   H103   SING N N 120 
# 
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 
MDE SMILES           ACDLabs              10.04 O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O 
MDE InChI            InChI                1.02b 
;InChI=1/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1/fC33H55N7O18P3S2/h35,39,47-48,50,52H,34H2/q+1
;
MDE InChIKey         InChI                1.02b IJSMUHMCIYOVMM-SKJJMMPDDF 
MDE SMILES_CANONICAL CACTVS               3.341 CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CCN[C@H](O)C(=O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O 
MDE SMILES           CACTVS               3.341 CCCCC[CH](CC=CC(=O)SCCNC(=O)CCN[CH](O)C(=O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O 
MDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O 
MDE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O 
# 
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 
MDE "SYSTEMATIC NAME" ACDLabs              10.04 
;6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3R,5S,10R,20E,23S)-3,5,10-trihydroxy-8,8-dimethyl-3,5-dioxido-9,14,19,26-tetraoxo-23-pentyl-2,4,6-trioxa-18,24-dithia-11,15-diaza-3,5-diphosphahexacos-20-en-1-yl]tetrahydrofuran-2-yl}-7H-purin-9-ium (non-preferred name)
;
MDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1-hydroxy-3,3-dimethyl-2-oxo-butyl]amino]propanoylamino]ethyl] (E,5S)-5-(2-oxoethylsulfanyl)dec-2-enethioate
;
# 
