data_HEH
# 
_chem_comp.id                                    HEH 
_chem_comp.name                                  HEDAMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H52 N2 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2001-07-02 
_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                        748.858 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEH 
_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        ? 
_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 
HEH CCB    C12B C 0 1 Y N N 0.405  -1.507 0.502  -3.252  -1.708 -0.040 CCB    HEH 1   
HEH O1     O1   O 0 1 Y N N 1.602  -1.647 1.151  -4.063  -0.666 -0.304 O1     HEH 2   
HEH C2     C2   C 0 1 Y N N 2.186  -2.889 1.442  -5.364  -0.819 -0.572 C2     HEH 3   
HEH C3     C3   C 0 1 Y N N 1.524  -4.045 1.071  -5.967  -2.022 -0.600 C3     HEH 4   
HEH C4     C4   C 0 1 Y N N 0.239  -3.978 0.381  -5.209  -3.193 -0.335 C4     HEH 5   
HEH O4     O4   O 0 1 N N N -0.368 -4.992 0.059  -5.722  -4.298 -0.350 O4     HEH 6   
HEH C4A    C4A  C 0 1 Y N N -0.328 -2.679 0.087  -3.772  -3.014 -0.040 C4A    HEH 7   
HEH C5     C5   C 0 1 Y N N -1.561 -2.524 -0.613 -2.948  -4.104 0.232  C5     HEH 8   
HEH C13    C13  C 0 1 N N N -2.344 -3.717 -1.115 -3.520  -5.498 0.230  C13    HEH 9   
HEH C6     C6   C 0 1 Y N N -2.045 -1.246 -0.884 -1.608  -3.908 0.503  C6     HEH 10  
HEH C6A    C6A  C 0 1 Y N N -1.354 -0.081 -0.488 -1.073  -2.621 0.506  C6A    HEH 11  
HEH C7     C7   C 0 1 N N N -1.898 1.211  -0.816 0.366   -2.411 0.793  C7     HEH 12  
HEH O7C    O7C  O 0 1 N N N -2.948 1.252  -1.446 1.035   -3.307 1.269  O7C    HEH 13  
HEH C7A    C7A  C 0 1 Y N N -1.217 2.431  -0.419 0.977   -1.100 0.489  C7A    HEH 14  
HEH C8     C8   C 0 1 Y N N -1.719 3.737  -0.710 2.358   -0.949 0.476  C8     HEH 15  
HEH C9     C9   C 0 1 Y N N -1.046 4.861  -0.225 2.916   0.289  0.194  C9     HEH 16  
HEH C10    C10  C 0 1 Y N N 0.129  4.781  0.524  2.112   1.378  -0.068 C10    HEH 17  
HEH C11    C11  C 0 1 Y N N 0.655  3.508  0.786  0.725   1.250  -0.056 C11    HEH 18  
HEH O11    O11D O 0 1 N N N 1.811  3.441  1.544  -0.062  2.323  -0.316 O11    HEH 19  
HEH CBA    C11A C 0 1 Y N N 0.016  2.324  0.323  0.149   0.009  0.226  CBA    HEH 20  
HEH CCA    C12A C 0 1 Y N N -0.112 -0.186 0.221  -1.894  -1.513 0.236  CCA    HEH 21  
HEH C12    C12  C 0 1 N N N 0.571  1.020  0.619  -1.317  -0.154 0.244  C12    HEH 22  
HEH OCC    O12C O 0 1 N N N 1.658  0.946  1.187  -2.044  0.821  0.264  OCC    HEH 23  
HEH C6E    C6E  C 0 1 N N R -2.861 3.977  -1.687 3.249   -2.130 0.761  C6E    HEH 24  
HEH O1E    O1E  O 0 1 N N N -2.758 5.294  -2.199 4.535   -1.667 1.168  O1E    HEH 25  
HEH C2E    C2E  C 0 1 N N R -3.518 5.584  -3.352 5.286   -2.801 1.598  C2E    HEH 26  
HEH C1X    1CEM C 0 1 N N N -3.175 7.025  -3.756 6.602   -2.333 2.223  C1X    HEH 27  
HEH C3E    C3E  C 0 1 N N S -5.010 5.379  -3.030 5.585   -3.706 0.401  C3E    HEH 28  
HEH O3E    O3E  O 0 1 N N N -5.826 5.446  -4.186 6.362   -4.826 0.831  O3E    HEH 29  
HEH C4E    C4E  C 0 1 N N R -5.227 3.999  -2.385 4.262   -4.199 -0.196 C4E    HEH 30  
HEH N4E    N4E  N 1 1 N N N -6.648 3.610  -2.278 4.524   -4.944 -1.435 N4E    HEH 31  
HEH C2X    2CEG C 0 1 N N N -6.863 2.473  -1.375 3.256   -5.446 -1.981 C2X    HEH 32  
HEH C3X    3CEG C 0 1 N N N -7.625 4.682  -2.024 5.161   -4.055 -2.416 C3X    HEH 33  
HEH C5E    C5E  C 0 1 N N N -4.298 3.843  -1.157 3.382   -2.982 -0.504 C5E    HEH 34  
HEH C6F    C6F  C 0 1 N N R 0.764  6.066  1.058  2.737   2.716  -0.372 C6F    HEH 35  
HEH O1F    O1F  O 0 1 N N N 0.199  7.238  0.481  4.048   2.518  -0.897 O1F    HEH 36  
HEH C2F    C2F  C 0 1 N N S 0.579  7.520  -0.853 4.532   3.785  -1.338 C2F    HEH 37  
HEH C1A    CFM7 C 0 1 N N N -0.312 8.623  -1.445 3.506   4.422  -2.277 C1A    HEH 38  
HEH C3F    C3F  C 0 1 N N S 2.103  7.764  -0.916 4.756   4.701  -0.133 C3F    HEH 39  
HEH O3F    O3F  O 0 1 N N N 2.600  8.781  -0.057 5.266   5.961  -0.575 O3F    HEH 40  
HEH C4F    C4F  C 0 1 N N S 2.879  6.528  -0.424 3.419   4.914  0.588  C4F    HEH 41  
HEH N4F    N4F  N 1 1 N N N 4.291  6.943  -0.234 2.502   5.665  -0.280 N4F    HEH 42  
HEH C5X    5CFK C 0 1 N N N 5.164  5.891  0.331  1.229   5.877  0.420  C5X    HEH 43  
HEH C1B    6CKF C 0 1 N N N 4.958  7.582  -1.385 3.099   6.966  -0.614 C1B    HEH 44  
HEH C1C    CFM4 C 0 1 N N N 2.761  5.317  -1.374 3.653   5.693  1.884  C1C    HEH 45  
HEH C5F    C5F  C 0 1 N N N 2.301  6.199  0.977  2.814   3.544  0.913  C5F    HEH 46  
HEH C14    C14  C 0 1 N N R 3.523  -2.918 2.128  -6.191  0.408  -0.857 C14    HEH 47  
HEH O14    O14  O 0 1 N N N 4.368  -4.061 1.863  -5.661  1.674  -0.459 O14    HEH 48  
HEH C15    C15  C 0 1 N N N 4.349  -1.634 2.131  -7.038  0.358  -2.129 C15    HEH 49  
HEH C16    C16  C 0 1 N N S 3.711  -3.985 3.143  -6.744  1.187  0.338  C16    HEH 50  
HEH C17    C17  C 0 1 N N R 4.505  -3.687 4.406  -8.107  1.864  0.180  C17    HEH 51  
HEH O17    O17  O 0 1 N N N 5.142  -4.913 4.717  -8.130  3.283  0.011  O17    HEH 52  
HEH C18    C18  C 0 1 N N S 3.531  -3.255 5.526  -8.565  2.813  1.290  C18    HEH 53  
HEH C19    C19  C 0 1 N N N 4.226  -3.166 6.896  -10.062 2.877  1.601  C19    HEH 54  
HEH H3     H3   H 0 1 N N N 1.962  -5.007 1.294  -7.022  -2.096 -0.821 H3     HEH 55  
HEH HMA1   1HMA H 0 0 N N N -3.302 -3.778 -0.578 -3.554  -5.875 -0.792 HMA1   HEH 56  
HEH HMA2   2HMA H 0 0 N N N -1.765 -4.636 -0.939 -2.890  -6.150 0.837  HMA2   HEH 57  
HEH HMA3   3HMA H 0 0 N N N -2.534 -3.604 -2.193 -4.528  -5.478 0.644  HMA3   HEH 58  
HEH H6     H6   H 0 1 N N N -2.980 -1.143 -1.415 -0.972  -4.755 0.714  H6     HEH 59  
HEH H9     H9   H 0 1 N N N -1.454 5.838  -0.440 3.990   0.402  0.181  H9     HEH 60  
HEH H11D   H11D H 0 0 N N N 2.567  3.426  0.969  -0.213  2.334  -1.271 H11D   HEH 61  
HEH "HE6'" HE6* H 0 0 N N N -2.730 3.171  -2.423 2.811   -2.731 1.558  "HE6'" HEH 62  
HEH "HE2'" HE2* H 0 0 N N N -3.289 4.919  -4.198 4.711   -3.357 2.338  "HE2'" HEH 63  
HEH HM11   1HM1 H 0 0 N N N -3.969 7.422  -4.406 6.389   -1.690 3.077  HM11   HEH 64  
HEH HM12   2HM1 H 0 0 N N N -2.218 7.036  -4.298 7.175   -3.199 2.554  HM12   HEH 65  
HEH HM13   3HM1 H 0 0 N N N -3.093 7.650  -2.854 7.177   -1.776 1.484  HM13   HEH 66  
HEH "HE3'" HE3* H 0 0 N N N -5.295 6.190  -2.344 6.140   -3.146 -0.352 "HE3'" HEH 67  
HEH H3E    H3E  H 0 1 N N N -6.740 5.461  -3.928 7.183   -4.472 1.199  H3E    HEH 68  
HEH "HE4'" HE4* H 0 0 N N N -4.894 3.196  -3.059 3.755   -4.846 0.519  "HE4'" HEH 69  
HEH HNE    HNE  H 0 1 N N N -6.847 3.326  -3.216 5.136   -5.720 -1.237 HNE    HEH 70  
HEH HG21   1HG2 H 0 0 N N N -7.805 2.615  -0.825 2.635   -4.606 -2.291 HG21   HEH 71  
HEH HG22   2HG2 H 0 0 N N N -6.028 2.409  -0.662 3.459   -6.085 -2.841 HG22   HEH 72  
HEH HG23   3HG2 H 0 0 N N N -6.917 1.544  -1.961 2.734   -6.021 -1.217 HG23   HEH 73  
HEH HG31   1HG3 H 0 0 N N N -8.540 4.488  -2.603 6.102   -3.682 -2.011 HG31   HEH 74  
HEH HG32   2HG3 H 0 0 N N N -7.196 5.648  -2.328 5.355   -4.607 -3.335 HG32   HEH 75  
HEH HG33   3HG3 H 0 0 N N N -7.869 4.710  -0.952 4.499   -3.215 -2.629 HG33   HEH 76  
HEH H5E    H5E  H 0 1 N N N -4.515 4.604  -0.393 2.395   -3.317 -0.823 H5E    HEH 77  
HEH "HE5'" HE5* H 0 0 N N N -4.445 2.861  -0.683 3.841   -2.390 -1.296 "HE5'" HEH 78  
HEH "HF6'" HF6* H 0 0 N N N 0.522  5.974  2.127  2.128   3.242  -1.107 "HF6'" HEH 79  
HEH "HF2'" HF2* H 0 0 N N N 0.403  6.657  -1.512 5.474   3.649  -1.869 "HF2'" HEH 80  
HEH HM71   HM71 H 0 0 N N N -1.256 8.182  -1.797 3.519   5.504  -2.150 HM71   HEH 81  
HEH HM72   HM72 H 0 0 N N N 0.207  9.100  -2.289 3.756   4.175  -3.309 HM72   HEH 82  
HEH HM73   HM73 H 0 0 N N N -0.525 9.377  -0.673 2.513   4.040  -2.043 HM73   HEH 83  
HEH "HF3'" HF3* H 0 0 N N N 2.249  8.032  -1.973 5.468   4.238  0.550  "HF3'" HEH 84  
HEH H3F    H3F  H 0 1 N N N 2.711  8.430  0.819  6.105   5.781  -1.021 H3F    HEH 85  
HEH HNF    HNF  H 0 1 N N N 4.174  7.666  0.447  2.338   5.143  -1.127 HNF    HEH 86  
HEH HK51   1HK5 H 0 0 N N N 4.655  5.409  1.179  1.407   6.441  1.336  HK51   HEH 87  
HEH HK52   2HK5 H 0 0 N N N 6.105  6.343  0.677  0.548   6.434  -0.223 HK52   HEH 88  
HEH HK53   3HK5 H 0 0 N N N 5.381  5.139  -0.442 0.786   4.912  0.668  HK53   HEH 89  
HEH HK61   1HK6 H 0 0 N N N 5.767  6.931  -1.747 3.862   6.829  -1.381 HK61   HEH 90  
HEH HK62   2HK6 H 0 0 N N N 5.377  8.550  -1.074 2.325   7.636  -0.987 HK62   HEH 91  
HEH HK63   3HK6 H 0 0 N N N 4.227  7.741  -2.191 3.554   7.397  0.278  HK63   HEH 92  
HEH HM41   1HM4 H 0 0 N N N 1.837  4.764  -1.149 4.338   5.137  2.523  HM41   HEH 93  
HEH HM42   2HM4 H 0 0 N N N 3.629  4.655  -1.234 4.084   6.667  1.650  HM42   HEH 94  
HEH HM43   3HM4 H 0 0 N N N 2.733  5.669  -2.416 2.704   5.830  2.401  HM43   HEH 95  
HEH H5F    H5F  H 0 1 N N N 2.704  5.211  1.245  1.812   3.676  1.322  H5F    HEH 96  
HEH "HF5'" HF5* H 0 0 N N N 2.597  7.014  1.654  3.442   3.031  1.641  "HF5'" HEH 97  
HEH HMB1   1HMB H 0 0 N N N 3.792  -0.839 1.614  -7.990  -0.127 -1.913 HMB1   HEH 98  
HEH HMB2   2HMB H 0 0 N N N 5.303  -1.811 1.612  -7.220  1.372  -2.485 HMB2   HEH 99  
HEH HMB3   3HMB H 0 0 N N N 4.548  -1.328 3.169  -6.509  -0.207 -2.896 HMB3   HEH 100 
HEH H16    H16  H 0 1 N N N 3.052  -4.652 3.717  -6.514  0.817  1.337  H16    HEH 101 
HEH H17    H17  H 0 1 N N N 5.236  -2.873 4.287  -8.869  1.279  -0.335 H17    HEH 102 
HEH H18    H18  H 0 1 N N N 2.557  -2.752 5.618  -7.899  2.960  2.139  H18    HEH 103 
HEH HMC1   1HMC H 0 0 N N N 3.953  -4.042 7.503  -10.609 3.151  0.700  HMC1   HEH 104 
HEH HMC2   2HMC H 0 0 N N N 3.906  -2.248 7.411  -10.403 1.902  1.951  HMC2   HEH 105 
HEH HMC3   3HMC H 0 0 N N N 5.317  -3.145 6.754  -10.240 3.623  2.376  HMC3   HEH 106 
# 
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 
HEH CCB O1     SING Y N 1   
HEH CCB C4A    DOUB Y N 2   
HEH CCB CCA    SING Y N 3   
HEH O1  C2     SING Y N 4   
HEH C2  C3     DOUB Y N 5   
HEH C2  C14    SING N N 6   
HEH C3  C4     SING Y N 7   
HEH C3  H3     SING N N 8   
HEH C4  O4     DOUB N N 9   
HEH C4  C4A    SING Y N 10  
HEH C4A C5     SING Y N 11  
HEH C5  C13    SING N N 12  
HEH C5  C6     DOUB Y N 13  
HEH C13 HMA1   SING N N 14  
HEH C13 HMA2   SING N N 15  
HEH C13 HMA3   SING N N 16  
HEH C6  C6A    SING Y N 17  
HEH C6  H6     SING N N 18  
HEH C6A C7     SING N N 19  
HEH C6A CCA    DOUB Y N 20  
HEH C7  O7C    DOUB N N 21  
HEH C7  C7A    SING N N 22  
HEH C7A C8     DOUB Y N 23  
HEH C7A CBA    SING Y N 24  
HEH C8  C9     SING Y N 25  
HEH C8  C6E    SING N N 26  
HEH C9  C10    DOUB Y N 27  
HEH C9  H9     SING N N 28  
HEH C10 C11    SING Y N 29  
HEH C10 C6F    SING N N 30  
HEH C11 O11    SING N N 31  
HEH C11 CBA    DOUB Y N 32  
HEH O11 H11D   SING N N 33  
HEH CBA C12    SING N N 34  
HEH CCA C12    SING N N 35  
HEH C12 OCC    DOUB N N 36  
HEH C6E O1E    SING N N 37  
HEH C6E C5E    SING N N 38  
HEH C6E "HE6'" SING N N 39  
HEH O1E C2E    SING N N 40  
HEH C2E C1X    SING N N 41  
HEH C2E C3E    SING N N 42  
HEH C2E "HE2'" SING N N 43  
HEH C1X HM11   SING N N 44  
HEH C1X HM12   SING N N 45  
HEH C1X HM13   SING N N 46  
HEH C3E O3E    SING N N 47  
HEH C3E C4E    SING N N 48  
HEH C3E "HE3'" SING N N 49  
HEH O3E H3E    SING N N 50  
HEH C4E N4E    SING N N 51  
HEH C4E C5E    SING N N 52  
HEH C4E "HE4'" SING N N 53  
HEH N4E C2X    SING N N 54  
HEH N4E C3X    SING N N 55  
HEH N4E HNE    SING N N 56  
HEH C2X HG21   SING N N 57  
HEH C2X HG22   SING N N 58  
HEH C2X HG23   SING N N 59  
HEH C3X HG31   SING N N 60  
HEH C3X HG32   SING N N 61  
HEH C3X HG33   SING N N 62  
HEH C5E H5E    SING N N 63  
HEH C5E "HE5'" SING N N 64  
HEH C6F O1F    SING N N 65  
HEH C6F C5F    SING N N 66  
HEH C6F "HF6'" SING N N 67  
HEH O1F C2F    SING N N 68  
HEH C2F C1A    SING N N 69  
HEH C2F C3F    SING N N 70  
HEH C2F "HF2'" SING N N 71  
HEH C1A HM71   SING N N 72  
HEH C1A HM72   SING N N 73  
HEH C1A HM73   SING N N 74  
HEH C3F O3F    SING N N 75  
HEH C3F C4F    SING N N 76  
HEH C3F "HF3'" SING N N 77  
HEH O3F H3F    SING N N 78  
HEH C4F N4F    SING N N 79  
HEH C4F C1C    SING N N 80  
HEH C4F C5F    SING N N 81  
HEH N4F C5X    SING N N 82  
HEH N4F C1B    SING N N 83  
HEH N4F HNF    SING N N 84  
HEH C5X HK51   SING N N 85  
HEH C5X HK52   SING N N 86  
HEH C5X HK53   SING N N 87  
HEH C1B HK61   SING N N 88  
HEH C1B HK62   SING N N 89  
HEH C1B HK63   SING N N 90  
HEH C1C HM41   SING N N 91  
HEH C1C HM42   SING N N 92  
HEH C1C HM43   SING N N 93  
HEH C5F H5F    SING N N 94  
HEH C5F "HF5'" SING N N 95  
HEH C14 O14    SING N N 96  
HEH C14 C15    SING N N 97  
HEH C14 C16    SING N N 98  
HEH O14 C16    SING N N 99  
HEH C15 HMB1   SING N N 100 
HEH C15 HMB2   SING N N 101 
HEH C15 HMB3   SING N N 102 
HEH C16 C17    SING N N 103 
HEH C16 H16    SING N N 104 
HEH C17 O17    SING N N 105 
HEH C17 C18    SING N N 106 
HEH C17 H17    SING N N 107 
HEH O17 C18    SING N N 108 
HEH C18 C19    SING N N 109 
HEH C18 H18    SING N N 110 
HEH C19 HMC1   SING N N 111 
HEH C19 HMC2   SING N N 112 
HEH C19 HMC3   SING N N 113 
# 
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 
HEH SMILES           ACDLabs              10.04 O=C2c1c(cc(c(O)c1C(=O)c4c2cc(c3C(=O)C=C(Oc34)C6(OC6C5OC5C)C)C)C7OC(C)C(O)C(C)(C7)[NH+](C)C)C8OC(C)C(O)C([NH+](C)C)C8 
HEH InChI            InChI                1.02b 
;InChI=1/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2/t17-,18+,19+,23-,25-,26-,32-,36-,38-,39+,40+,41+/m1/s1/fC41H52N2O11/h42-43H/q+2
;
HEH InChIKey         InChI                1.02b RZOFHOWMWMTHDX-IAKVCTHADH 
HEH SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c2cc([C@H]3C[C@@](C)([C@H](O)[C@H](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C@]7(C)O[C@H]7[C@@H]8O[C@H]8C 
HEH SMILES           CACTVS               3.341 C[CH]1O[CH](C[CH]([CH]1O)[NH+](C)C)c2cc([CH]3C[C](C)([CH](O)[CH](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C)cc5C(=O)c24)[C]7(C)O[CH]7[CH]8O[CH]8C 
HEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(c3c1C(=O)C=C(O3)[C@]4([C@@H](O4)[C@H]5[C@@H](O5)C)C)C(=O)c6c(c(cc(c6O)[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)[NH+](C)C)[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)[NH+](C)C)C2=O 
HEH SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(c3c1C(=O)C=C(O3)C4(C(O4)C5C(O5)C)C)C(=O)c6c(c(cc(c6O)C7CC(C(C(O7)C)O)(C)[NH+](C)C)C8CC(C(C(O8)C)O)[NH+](C)C)C2=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 
HEH "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,3S,4S,6R)-6-{8-[(2R,4R,5S,6R)-4-(dimethylammonio)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-[(2S,2'R,3R,3'S)-3,3'-dimethyl-2,2'-bioxir-3-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-10-yl}-3-hydroxy-N,N,2,4-tetramethyltetrahydro-2H-pyran-4-aminium (non-preferred name)
;
HEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3S,4R,6R)-6-[10-[(2R,4S,5S,6S)-4-dimethylazaniumyl-5-hydroxy-4,6-dimethyl-oxan-2-yl]-11-hydroxy-5-methyl-2-[(2R,3S)-2-methyl-3-[(2R,3S)-3-methyloxiran-2-yl]oxiran-2-yl]-4,7,12-trioxo-naphtho[7,6-h]chromen-8-yl]-3-hydroxy-2-methyl-oxan-4-yl]-dimethyl-azanium
;
# 
