data_CIS
# 
_chem_comp.id                                    CIS 
_chem_comp.name                                  (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H91 N O11 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFATIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-26 
_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                        890.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CIS 
_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        2AKR 
_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 
CIS C17  C17  C 0 1 N N N -5.928  1.796   1.438  4.334   18.012 0.947  C17  CIS 1   
CIS C16  C16  C 0 1 N N N -6.450  2.086   2.851  4.812   16.662 1.487  C16  CIS 2   
CIS C15  C15  C 0 1 N N N -5.294  2.170   3.865  4.629   15.589 0.411  C15  CIS 3   
CIS C14  C14  C 0 1 N N N -5.640  2.990   5.117  5.107   14.240 0.951  C14  CIS 4   
CIS C13  C13  C 0 1 N N N -6.644  2.225   6.003  4.924   13.167 -0.125 C13  CIS 5   
CIS C12  C12  C 0 1 N N N -6.733  2.778   7.422  5.402   11.817 0.415  C12  CIS 6   
CIS C11  C11  C 0 1 N N N -7.864  2.038   8.111  5.219   10.745 -0.661 C11  CIS 7   
CIS C10  C10  C 0 1 N N N -7.701  1.841   9.612  5.697   9.395  -0.122 C10  CIS 8   
CIS C9   C9   C 0 1 N N N -7.839  0.352   9.979  5.514   8.322  -1.197 C9   CIS 9   
CIS C8   C8   C 0 1 N N N -9.291  -0.095  10.126 5.992   6.973  -0.658 C8   CIS 10  
CIS C7   C7   C 0 1 N N N -9.392  -1.317  11.029 5.809   5.900  -1.733 C7   CIS 11  
CIS C6   C6   C 0 1 N N N -10.824 -1.857  11.054 6.287   4.550  -1.194 C6   CIS 12  
CIS C5   C5   C 0 1 N N N -10.888 -2.964  10.044 6.104   3.477  -2.269 C5   CIS 13  
CIS C4   C4   C 0 1 N N N -12.146 -3.543  9.897  6.575   2.148  -1.738 C4   CIS 14  
CIS C3   C3   C 0 1 N N N -12.275 -4.914  10.120 5.770   1.114  -1.753 C3   CIS 15  
CIS C2   C2   C 0 1 N N R -13.634 -5.568  9.921  6.241   -0.215 -1.222 C2   CIS 16  
CIS O1   O1   O 0 1 N N N -13.598 -6.301  8.698  7.545   -0.067 -0.656 O1   CIS 17  
CIS C1   C1   C 0 1 N N S -13.972 -6.545  11.045 5.271   -0.707 -0.146 C1   CIS 18  
CIS C    C    C 0 1 N N N -15.136 -7.453  10.676 5.801   -2.006 0.464  C    CIS 19  
CIS O    O    O 0 1 N N N -16.172 -6.594  10.239 6.021   -2.964 -0.573 O    CIS 20  
CIS C43  C43  C 0 1 N N R -17.348 -7.377  10.362 6.513   -4.149 0.057  C43  CIS 21  
CIS C44  C44  C 0 1 N N R -18.626 -6.572  10.716 6.648   -5.261 -0.985 C44  CIS 22  
CIS O3   O3   O 0 1 N N N -18.498 -6.060  12.070 5.376   -5.507 -1.589 O3   CIS 23  
CIS O6   O6   O 0 1 N N N -17.436 -8.146  9.114  7.786   -3.880 0.643  O6   CIS 24  
CIS C47  C47  C 0 1 N N R -18.536 -9.102  9.107  8.158   -5.024 1.410  C47  CIS 25  
CIS C48  C48  C 0 1 N N N -18.421 -10.001 7.839  9.424   -4.710 2.209  C48  CIS 26  
CIS O7   O7   O 0 1 N N N -17.046 -10.389 7.601  9.142   -3.687 3.166  O7   CIS 27  
CIS C46  C46  C 0 1 N N S -19.817 -8.242  9.196  8.426   -6.208 0.478  C46  CIS 28  
CIS O5   O5   O 0 1 N N N -19.818 -7.293  8.098  9.465   -5.867 -0.441 O5   CIS 29  
CIS C45  C45  C 0 1 N N S -19.875 -7.493  10.567 7.143   -6.536 -0.294 C45  CIS 30  
CIS O4   O4   O 0 1 N N N -21.134 -6.755  10.731 7.416   -7.541 -1.273 O4   CIS 31  
CIS S    S    S 0 1 N N N -22.206 -7.317  11.584 6.990   -8.871 -0.668 S    CIS 32  
CIS O10  O10  O 0 1 N N N -21.824 -7.206  12.996 5.469   -8.892 -0.639 O10  CIS 33  
CIS O9   O9   O 0 1 N N N -23.492 -6.570  11.281 7.371   -9.864 -1.611 O9   CIS 34  
CIS O8   O8   O 0 1 N N N -22.469 -8.776  11.275 7.402   -8.827 0.691  O8   CIS 35  
CIS N    N    N 0 1 N N N -14.307 -5.790  12.247 3.957   -0.951 -0.748 N    CIS 36  
CIS C18  C18  C 0 1 N N N -13.893 -6.207  13.449 2.847   -0.895 0.014  C18  CIS 37  
CIS O2   O2   O 0 1 N N N -13.241 -7.234  13.632 2.934   -0.644 1.197  O2   CIS 38  
CIS C19  C19  C 0 1 N N N -14.286 -5.292  14.620 1.496   -1.146 -0.605 C19  CIS 39  
CIS C20  C20  C 0 1 N N N -13.107 -5.087  15.572 0.412   -1.024 0.468  C20  CIS 40  
CIS C21  C21  C 0 1 N N N -12.251 -3.879  15.174 -0.959  -1.279 -0.160 C21  CIS 41  
CIS C22  C22  C 0 1 N N N -11.029 -3.838  16.094 -2.043  -1.157 0.913  C22  CIS 42  
CIS C23  C23  C 0 1 N N N -9.995  -2.756  15.733 -3.414  -1.412 0.285  C23  CIS 43  
CIS C24  C24  C 0 1 N N N -9.132  -2.417  16.964 -4.498  -1.290 1.358  C24  CIS 44  
CIS C25  C25  C 0 1 N N N -7.772  -3.095  16.874 -5.869  -1.544 0.730  C25  CIS 45  
CIS C26  C26  C 0 1 N N N -7.114  -3.370  18.244 -6.953  -1.422 1.803  C26  CIS 46  
CIS C27  C27  C 0 1 N N N -5.583  -3.682  18.148 -8.324  -1.677 1.175  C27  CIS 47  
CIS C28  C28  C 0 1 N N N -5.317  -5.199  17.935 -9.407  -1.555 2.249  C28  CIS 48  
CIS C29  C29  C 0 1 N N N -4.095  -5.694  18.730 -10.779 -1.810 1.620  C29  CIS 49  
CIS C30  C30  C 0 1 N N N -4.272  -7.091  19.338 -11.862 -1.687 2.694  C30  CIS 50  
CIS C31  C31  C 0 1 N N N -4.712  -6.991  20.816 -13.234 -1.942 2.065  C31  CIS 51  
CIS C32  C32  C 0 1 N N N -4.323  -8.067  21.619 -14.301 -1.822 3.123  C32  CIS 52  
CIS C33  C33  C 0 1 N N N -4.719  -8.104  22.957 -15.323 -1.024 2.934  C33  CIS 53  
CIS C34  C34  C 0 1 N N N -5.480  -7.031  23.423 -15.518 -0.352 1.600  C34  CIS 54  
CIS C35  C35  C 0 1 N N N -6.250  -7.356  24.680 -16.932 -0.633 1.089  C35  CIS 55  
CIS C36  C36  C 0 1 N N N -6.868  -6.078  25.257 -17.130 0.049  -0.266 C36  CIS 56  
CIS C37  C37  C 0 1 N N N -8.314  -5.797  24.838 -18.544 -0.233 -0.777 C37  CIS 57  
CIS C38  C38  C 0 1 N N N -8.703  -4.369  25.227 -18.743 0.449  -2.132 C38  CIS 58  
CIS C39  C39  C 0 1 N N N -9.475  -3.694  24.111 -20.157 0.168  -2.643 C39  CIS 59  
CIS C40  C40  C 0 1 N N N -8.878  -2.345  23.644 -20.355 0.850  -3.998 C40  CIS 60  
CIS C41  C41  C 0 1 N N N -8.907  -2.173  22.107 -21.769 0.568  -4.509 C41  CIS 61  
CIS H171 1H17 H 0 0 N N N -5.295  0.878   1.415  3.280   17.943 0.678  H171 CIS 62  
CIS H172 2H17 H 0 0 N N N -6.765  1.735   0.704  4.464   18.776 1.713  H172 CIS 63  
CIS H173 3H17 H 0 0 N N N -5.160  2.541   1.124  4.917   18.278 0.066  H173 CIS 64  
CIS H161 1H16 H 0 0 N N N -7.218  1.341   3.165  5.866   16.731 1.755  H161 CIS 65  
CIS H162 2H16 H 0 0 N N N -7.083  3.004   2.874  4.229   16.396 2.368  H162 CIS 66  
CIS H151 1H15 H 0 0 N N N -4.369  2.561   3.379  3.575   15.521 0.142  H151 CIS 67  
CIS H152 2H15 H 0 0 N N N -4.939  1.151   4.145  5.212   15.856 -0.470 H152 CIS 68  
CIS H141 1H14 H 0 0 N N N -6.010  4.009   4.856  6.161   14.309 1.219  H141 CIS 69  
CIS H142 2H14 H 0 0 N N N -4.727  3.285   5.685  4.524   13.974 1.832  H142 CIS 70  
CIS H131 1H13 H 0 0 N N N -6.412  1.134   6.016  3.870   13.098 -0.394 H131 CIS 71  
CIS H132 2H13 H 0 0 N N N -7.651  2.193   5.525  5.507   13.433 -1.007 H132 CIS 72  
CIS H121 1H12 H 0 0 N N N -6.849  3.887   7.455  6.456   11.886 0.683  H121 CIS 73  
CIS H122 2H12 H 0 0 N N N -5.768  2.721   7.977  4.819   11.551 1.296  H122 CIS 74  
CIS H111 1H11 H 0 0 N N N -8.035  1.055   7.614  4.165   10.676 -0.930 H111 CIS 75  
CIS H112 2H11 H 0 0 N N N -8.836  2.541   7.896  5.802   11.011 -1.543 H112 CIS 76  
CIS H101 1H10 H 0 0 N N N -8.408  2.478   10.193 6.751   9.464  0.147  H101 CIS 77  
CIS H102 2H10 H 0 0 N N N -6.743  2.273   9.985  5.114   9.129  0.760  H102 CIS 78  
CIS H91  1H9  H 0 1 N N N -7.254  0.113   10.898 4.460   8.253  -1.466 H91  CIS 79  
CIS H92  2H9  H 0 1 N N N -7.297  -0.290  9.246  6.097   8.588  -2.079 H92  CIS 80  
CIS H81  1H8  H 0 1 N N N -9.770  -0.274  9.135  7.046   7.042  -0.389 H81  CIS 81  
CIS H82  2H8  H 0 1 N N N -9.944  0.736   10.481 5.409   6.707  0.224  H82  CIS 82  
CIS H71  1H7  H 0 1 N N N -9.013  -1.104  12.056 4.755   5.831  -2.002 H71  CIS 83  
CIS H72  2H7  H 0 1 N N N -8.659  -2.105  10.740 6.392   6.166  -2.615 H72  CIS 84  
CIS H61  1H6  H 0 1 N N N -11.594 -1.068  10.890 7.341   4.619  -0.925 H61  CIS 85  
CIS H62  2H6  H 0 1 N N N -11.158 -2.170  12.071 5.704   4.284  -0.312 H62  CIS 86  
CIS H51  1H5  H 0 1 N N N -10.127 -3.745  10.276 5.050   3.409  -2.538 H51  CIS 87  
CIS H52  2H5  H 0 1 N N N -10.506 -2.611  9.058  6.687   3.744  -3.151 H52  CIS 88  
CIS H4   H4   H 0 1 N N N -13.018 -2.931  9.611  7.576   2.048  -1.344 H4   CIS 89  
CIS H3   H3   H 0 1 N N N -11.361 -5.447  10.434 4.769   1.215  -2.146 H3   CIS 90  
CIS H2   H2   H 0 1 N N N -14.407 -4.765  9.911  6.279   -0.939 -2.036 H2   CIS 91  
CIS HO1  HO1  H 0 1 N N N -14.447 -6.709  8.574  7.481   0.628  0.014  HO1  CIS 92  
CIS H1   H1   H 0 1 N N N -13.081 -7.191  11.223 5.178   0.050  0.633  H1   CIS 93  
CIS H1A  1H   H 0 1 N N N -15.444 -8.140  11.498 6.741   -1.807 0.980  H1A  CIS 94  
CIS H2A  2H   H 0 1 N N N -14.869 -8.242  9.935  5.073   -2.398 1.174  H2A  CIS 95  
CIS H43  H43  H 0 1 N N N -17.280 -8.057  11.243 5.816   -4.463 0.834  H43  CIS 96  
CIS H44  H44  H 0 1 N N N -18.752 -5.708  10.023 7.363   -4.960 -1.751 H44  CIS 97  
CIS HO3  HO3  H 0 1 N N N -19.281 -5.567  12.287 5.103   -4.681 -2.012 HO3  CIS 98  
CIS H47  H47  H 0 1 N N N -18.536 -9.822  9.958  7.350   -5.278 2.096  H47  CIS 99  
CIS H481 1H48 H 0 0 N N N -18.870 -9.510  6.945  9.759   -5.609 2.726  H481 CIS 100 
CIS H482 2H48 H 0 0 N N N -19.094 -10.888 7.901  10.206  -4.368 1.531  H482 CIS 101 
CIS HO7  HO7  H 0 1 N N N -16.976 -10.937 6.828  9.964   -3.520 3.647  HO7  CIS 102 
CIS H46  H46  H 0 1 N N N -20.716 -8.897  9.125  8.729   -7.074 1.067  H46  CIS 103 
CIS HO5  HO5  H 0 1 N N N -20.605 -6.764  8.153  10.249  -5.662 0.087  HO5  CIS 104 
CIS H45  H45  H 0 1 N N N -19.852 -8.246  11.389 6.382   -6.897 0.398  H45  CIS 105 
CIS H10  H10  H 0 1 N N N -22.512 -7.567  13.543 5.208   -9.739 -0.254 H10  CIS 106 
CIS HN   HN   H 0 1 N N N -14.856 -4.930  12.247 3.887   -1.152 -1.694 HN   CIS 107 
CIS H191 1H19 H 0 0 N N N -15.187 -5.673  15.156 1.314   -0.413 -1.390 H191 CIS 108 
CIS H192 2H19 H 0 0 N N N -14.700 -4.321  14.263 1.472   -2.149 -1.032 H192 CIS 109 
CIS H201 1H20 H 0 0 N N N -12.489 -6.011  15.655 0.594   -1.758 1.253  H201 CIS 110 
CIS H202 2H20 H 0 0 N N N -13.450 -5.009  16.630 0.436   -0.022 0.896  H202 CIS 111 
CIS H211 1H21 H 0 0 N N N -12.826 -2.924  15.179 -1.141  -0.545 -0.945 H211 CIS 112 
CIS H212 2H21 H 0 0 N N N -11.976 -3.883  14.093 -0.983  -2.282 -0.587 H212 CIS 113 
CIS H221 1H22 H 0 0 N N N -10.543 -4.840  16.139 -1.861  -1.891 1.698  H221 CIS 114 
CIS H222 2H22 H 0 0 N N N -11.347 -3.732  17.158 -2.019  -0.154 1.341  H222 CIS 115 
CIS H231 1H23 H 0 0 N N N -10.475 -1.849  15.297 -3.596  -0.678 -0.500 H231 CIS 116 
CIS H232 2H23 H 0 0 N N N -9.373  -3.049  14.855 -3.437  -2.414 -0.142 H232 CIS 117 
CIS H241 1H24 H 0 0 N N N -9.655  -2.667  17.916 -4.316  -2.023 2.143  H241 CIS 118 
CIS H242 2H24 H 0 0 N N N -9.035  -1.316  17.109 -4.474  -0.287 1.786  H242 CIS 119 
CIS H251 1H25 H 0 0 N N N -7.085  -2.508  16.221 -6.051  -0.810 -0.055 H251 CIS 120 
CIS H252 2H25 H 0 0 N N N -7.842  -4.035  16.278 -5.892  -2.547 0.303  H252 CIS 121 
CIS H261 1H26 H 0 0 N N N -7.650  -4.185  18.783 -6.771  -2.156 2.589  H261 CIS 122 
CIS H262 2H26 H 0 0 N N N -7.302  -2.527  18.949 -6.929  -0.420 2.231  H262 CIS 123 
CIS H271 1H27 H 0 0 N N N -5.033  -3.294  19.037 -8.506  -0.943 0.390  H271 CIS 124 
CIS H272 2H27 H 0 0 N N N -5.092  -3.068  17.357 -8.347  -2.679 0.748  H272 CIS 125 
CIS H281 1H28 H 0 0 N N N -5.218  -5.442  16.851 -9.225  -2.289 3.034  H281 CIS 126 
CIS H282 2H28 H 0 0 N N N -6.223  -5.804  18.171 -9.384  -0.552 2.676  H282 CIS 127 
CIS H291 1H29 H 0 0 N N N -3.815  -4.956  19.518 -10.961 -1.076 0.835  H291 CIS 128 
CIS H292 2H29 H 0 0 N N N -3.176  -5.654  18.100 -10.802 -2.812 1.193  H292 CIS 129 
CIS H301 1H30 H 0 0 N N N -3.353  -7.712  19.221 -11.680 -2.421 3.479  H301 CIS 130 
CIS H302 2H30 H 0 0 N N N -4.974  -7.717  18.739 -11.839 -0.685 3.121  H302 CIS 131 
CIS H311 1H31 H 0 0 N N N -5.815  -6.840  20.881 -13.416 -1.208 1.280  H311 CIS 132 
CIS H312 2H31 H 0 0 N N N -4.359  -6.031  21.260 -13.257 -2.945 1.638  H312 CIS 133 
CIS H32  H32  H 0 1 N N N -3.708  -8.881  21.200 -14.224 -2.394 4.036  H32  CIS 134 
CIS H33  H33  H 0 1 N N N -4.443  -8.944  23.617 -16.025 -0.847 3.736  H33  CIS 135 
CIS H341 1H34 H 0 0 N N N -6.161  -6.650  22.626 -15.379 0.724  1.711  H341 CIS 136 
CIS H342 2H34 H 0 0 N N N -4.845  -6.126  23.568 -14.790 -0.740 0.887  H342 CIS 137 
CIS H351 1H35 H 0 0 N N N -5.622  -7.893  25.429 -17.071 -1.709 0.978  H351 CIS 138 
CIS H352 2H35 H 0 0 N N N -7.013  -8.151  24.510 -17.660 -0.245 1.801  H352 CIS 139 
CIS H361 1H36 H 0 0 N N N -6.224  -5.200  25.017 -16.992 1.124  -0.155 H361 CIS 140 
CIS H362 2H36 H 0 0 N N N -6.787  -6.084  26.369 -16.402 -0.339 -0.979 H362 CIS 141 
CIS H371 1H37 H 0 0 N N N -9.023  -6.551  25.252 -18.683 -1.308 -0.888 H371 CIS 142 
CIS H372 2H37 H 0 0 N N N -8.481  -5.995  23.754 -19.272 0.156  -0.065 H372 CIS 143 
CIS H381 1H38 H 0 0 N N N -7.814  -3.769  25.534 -18.604 1.525  -2.021 H381 CIS 144 
CIS H382 2H38 H 0 0 N N N -9.265  -4.343  26.190 -18.015 0.061  -2.845 H382 CIS 145 
CIS H391 1H39 H 0 0 N N N -10.544 -3.566  24.400 -20.295 -0.908 -2.754 H391 CIS 146 
CIS H392 2H39 H 0 0 N N N -9.593  -4.387  23.246 -20.885 0.556  -1.931 H392 CIS 147 
CIS H401 1H40 H 0 0 N N N -7.845  -2.208  24.041 -20.216 1.925  -3.887 H401 CIS 148 
CIS H402 2H40 H 0 0 N N N -9.383  -1.489  24.150 -19.627 0.462  -4.711 H402 CIS 149 
CIS H411 1H41 H 0 0 N N N -9.940  -2.310  21.710 -21.908 -0.507 -4.620 H411 CIS 150 
CIS H412 2H41 H 0 0 N N N -8.477  -1.201  21.771 -22.497 0.957  -3.797 H412 CIS 151 
CIS H413 3H41 H 0 0 N N N -8.402  -3.029  21.601 -21.910 1.054  -5.475 H413 CIS 152 
# 
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 
CIS C17 C16  SING N N 1   
CIS C17 H171 SING N N 2   
CIS C17 H172 SING N N 3   
CIS C17 H173 SING N N 4   
CIS C16 C15  SING N N 5   
CIS C16 H161 SING N N 6   
CIS C16 H162 SING N N 7   
CIS C15 C14  SING N N 8   
CIS C15 H151 SING N N 9   
CIS C15 H152 SING N N 10  
CIS C14 C13  SING N N 11  
CIS C14 H141 SING N N 12  
CIS C14 H142 SING N N 13  
CIS C13 C12  SING N N 14  
CIS C13 H131 SING N N 15  
CIS C13 H132 SING N N 16  
CIS C12 C11  SING N N 17  
CIS C12 H121 SING N N 18  
CIS C12 H122 SING N N 19  
CIS C11 C10  SING N N 20  
CIS C11 H111 SING N N 21  
CIS C11 H112 SING N N 22  
CIS C10 C9   SING N N 23  
CIS C10 H101 SING N N 24  
CIS C10 H102 SING N N 25  
CIS C9  C8   SING N N 26  
CIS C9  H91  SING N N 27  
CIS C9  H92  SING N N 28  
CIS C8  C7   SING N N 29  
CIS C8  H81  SING N N 30  
CIS C8  H82  SING N N 31  
CIS C7  C6   SING N N 32  
CIS C7  H71  SING N N 33  
CIS C7  H72  SING N N 34  
CIS C6  C5   SING N N 35  
CIS C6  H61  SING N N 36  
CIS C6  H62  SING N N 37  
CIS C5  C4   SING N N 38  
CIS C5  H51  SING N N 39  
CIS C5  H52  SING N N 40  
CIS C4  C3   DOUB N E 41  
CIS C4  H4   SING N N 42  
CIS C3  C2   SING N N 43  
CIS C3  H3   SING N N 44  
CIS C2  O1   SING N N 45  
CIS C2  C1   SING N N 46  
CIS C2  H2   SING N N 47  
CIS O1  HO1  SING N N 48  
CIS C1  C    SING N N 49  
CIS C1  N    SING N N 50  
CIS C1  H1   SING N N 51  
CIS C   O    SING N N 52  
CIS C   H1A  SING N N 53  
CIS C   H2A  SING N N 54  
CIS O   C43  SING N N 55  
CIS C43 C44  SING N N 56  
CIS C43 O6   SING N N 57  
CIS C43 H43  SING N N 58  
CIS C44 O3   SING N N 59  
CIS C44 C45  SING N N 60  
CIS C44 H44  SING N N 61  
CIS O3  HO3  SING N N 62  
CIS O6  C47  SING N N 63  
CIS C47 C48  SING N N 64  
CIS C47 C46  SING N N 65  
CIS C47 H47  SING N N 66  
CIS C48 O7   SING N N 67  
CIS C48 H481 SING N N 68  
CIS C48 H482 SING N N 69  
CIS O7  HO7  SING N N 70  
CIS C46 O5   SING N N 71  
CIS C46 C45  SING N N 72  
CIS C46 H46  SING N N 73  
CIS O5  HO5  SING N N 74  
CIS C45 O4   SING N N 75  
CIS C45 H45  SING N N 76  
CIS O4  S    SING N N 77  
CIS S   O10  SING N N 78  
CIS S   O9   DOUB N N 79  
CIS S   O8   DOUB N N 80  
CIS O10 H10  SING N N 81  
CIS N   C18  SING N N 82  
CIS N   HN   SING N N 83  
CIS C18 O2   DOUB N N 84  
CIS C18 C19  SING N N 85  
CIS C19 C20  SING N N 86  
CIS C19 H191 SING N N 87  
CIS C19 H192 SING N N 88  
CIS C20 C21  SING N N 89  
CIS C20 H201 SING N N 90  
CIS C20 H202 SING N N 91  
CIS C21 C22  SING N N 92  
CIS C21 H211 SING N N 93  
CIS C21 H212 SING N N 94  
CIS C22 C23  SING N N 95  
CIS C22 H221 SING N N 96  
CIS C22 H222 SING N N 97  
CIS C23 C24  SING N N 98  
CIS C23 H231 SING N N 99  
CIS C23 H232 SING N N 100 
CIS C24 C25  SING N N 101 
CIS C24 H241 SING N N 102 
CIS C24 H242 SING N N 103 
CIS C25 C26  SING N N 104 
CIS C25 H251 SING N N 105 
CIS C25 H252 SING N N 106 
CIS C26 C27  SING N N 107 
CIS C26 H261 SING N N 108 
CIS C26 H262 SING N N 109 
CIS C27 C28  SING N N 110 
CIS C27 H271 SING N N 111 
CIS C27 H272 SING N N 112 
CIS C28 C29  SING N N 113 
CIS C28 H281 SING N N 114 
CIS C28 H282 SING N N 115 
CIS C29 C30  SING N N 116 
CIS C29 H291 SING N N 117 
CIS C29 H292 SING N N 118 
CIS C30 C31  SING N N 119 
CIS C30 H301 SING N N 120 
CIS C30 H302 SING N N 121 
CIS C31 C32  SING N N 122 
CIS C31 H311 SING N N 123 
CIS C31 H312 SING N N 124 
CIS C32 C33  DOUB N Z 125 
CIS C32 H32  SING N N 126 
CIS C33 C34  SING N N 127 
CIS C33 H33  SING N N 128 
CIS C34 C35  SING N N 129 
CIS C34 H341 SING N N 130 
CIS C34 H342 SING N N 131 
CIS C35 C36  SING N N 132 
CIS C35 H351 SING N N 133 
CIS C35 H352 SING N N 134 
CIS C36 C37  SING N N 135 
CIS C36 H361 SING N N 136 
CIS C36 H362 SING N N 137 
CIS C37 C38  SING N N 138 
CIS C37 H371 SING N N 139 
CIS C37 H372 SING N N 140 
CIS C38 C39  SING N N 141 
CIS C38 H381 SING N N 142 
CIS C38 H382 SING N N 143 
CIS C39 C40  SING N N 144 
CIS C39 H391 SING N N 145 
CIS C39 H392 SING N N 146 
CIS C40 C41  SING N N 147 
CIS C40 H401 SING N N 148 
CIS C40 H402 SING N N 149 
CIS C41 H411 SING N N 150 
CIS C41 H412 SING N N 151 
CIS C41 H413 SING N N 152 
# 
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 
CIS SMILES           ACDLabs              10.04 O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO 
CIS InChI            InChI                1.02b 
;InChI=1/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1/f/h49,55H
;
CIS InChIKey         InChI                1.02b ZZQWQNAZXFNSEP-RHNGENAADY 
CIS SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC 
CIS SMILES           CACTVS               3.341 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC 
CIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)O 
CIS SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)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 
CIS "SYSTEMATIC NAME" ACDLabs              10.04 (15Z)-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracos-15-enamide                                 
CIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate" 
# 
