data_JU1
# 
_chem_comp.id                                    JU1 
_chem_comp.name                                  "N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C61 H113 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-21 
_chem_comp.pdbx_modified_date                    2019-01-04 
_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                        1004.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JU1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6MIV 
_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 
JU1 C1   C1   C 0 1 N N S 95.934  29.109 171.358 6.068   -4.095  1.344  C1   JU1 1   
JU1 C2   C2   C 0 1 N N N 96.555  26.578 173.941 2.529   -5.139  0.805  C2   JU1 2   
JU1 C3   C3   C 0 1 N N R 96.406  27.057 172.486 3.856   -4.447  0.488  C3   JU1 3   
JU1 C4   C4   C 0 1 N N R 97.675  26.848 171.673 4.402   -4.976  -0.841 C4   JU1 4   
JU1 C5   C5   C 0 1 N N R 97.528  27.523 170.326 5.759   -4.324  -1.122 C5   JU1 5   
JU1 C6   C6   C 0 1 N N R 97.184  28.981 170.529 6.704   -4.609  0.050  C6   JU1 6   
JU1 CBT  C7   C 0 1 N N N 83.822  32.958 159.127 15.246  16.230  -2.188 CBT  JU1 7   
JU1 CBS  C8   C 0 1 N N N 84.869  31.830 159.147 15.300  14.701  -2.225 CBS  JU1 8   
JU1 CBR  C9   C 0 1 N N N 84.252  30.552 159.666 14.005  14.131  -1.643 CBR  JU1 9   
JU1 CBQ  C10  C 0 1 N N N 85.246  29.382 159.544 14.059  12.602  -1.680 CBQ  JU1 10  
JU1 CBP  C11  C 0 1 N N N 85.380  28.749 160.916 12.764  12.032  -1.098 CBP  JU1 11  
JU1 CBO  C12  C 0 1 N N N 86.049  27.387 160.856 12.817  10.503  -1.135 CBO  JU1 12  
JU1 CBN  C13  C 0 1 N N N 86.120  26.950 162.314 11.522  9.933   -0.553 CBN  JU1 13  
JU1 CBM  C14  C 0 1 N N N 87.017  25.736 162.486 11.576  8.405   -0.590 CBM  JU1 14  
JU1 CBL  C15  C 0 1 N N N 86.987  25.358 163.972 10.281  7.834   -0.007 CBL  JU1 15  
JU1 CBK  C16  C 0 1 N N N 88.082  26.112 164.770 10.335  6.306   -0.044 CBK  JU1 16  
JU1 CBJ  C17  C 0 1 N N N 88.284  25.409 166.124 9.040   5.736   0.538  CBJ  JU1 17  
JU1 CBI  C18  C 0 1 N N N 89.496  26.001 166.880 9.094   4.207   0.501  CBI  JU1 18  
JU1 CBH  C19  C 0 1 N N N 89.178  27.402 167.407 7.799   3.637   1.083  CBH  JU1 19  
JU1 CBG  C20  C 0 1 N N N 90.196  27.829 168.488 7.853   2.108   1.046  CBG  JU1 20  
JU1 CAQ  C21  C 0 1 N N R 91.630  27.899 167.946 6.558   1.538   1.628  CAQ  JU1 21  
JU1 OAR  O1   O 0 1 N N N 91.685  28.652 166.690 5.459   1.898   0.789  OAR  JU1 22  
JU1 CAP  C22  C 0 1 N N S 92.564  28.578 168.969 6.662   0.014   1.707  CAP  JU1 23  
JU1 OAS  O2   O 0 1 N N N 92.108  29.895 169.228 7.761   -0.346  2.546  OAS  JU1 24  
JU1 CAN  C23  C 0 1 N N S 92.590  27.890 170.323 5.367   -0.557  2.289  CAN  JU1 25  
JU1 CAM  C24  C 0 1 N N N 93.590  28.613 171.251 5.521   -2.065  2.495  CAM  JU1 26  
JU1 O1   O3   O 0 1 N N N 94.862  28.518 170.631 5.897   -2.678  1.261  O1   JU1 27  
JU1 O5   O4   O 0 1 N N N 96.978  29.604 169.264 7.950   -3.945  -0.168 O5   JU1 28  
JU1 O3   O5   O 0 1 N N N 98.768  27.441 169.642 6.311   -4.866  -2.324 O3   JU1 29  
JU1 O2   O6   O 0 1 N N N 96.111  28.451 172.623 4.796   -4.718  1.530  O2   JU1 30  
JU1 O6   O7   O 0 1 N N N 96.561  25.150 173.949 1.962   -4.564  1.985  O6   JU1 31  
JU1 O4   O8   O 0 1 N N N 98.827  27.444 172.286 4.562   -6.394  -0.761 O4   JU1 32  
JU1 CAT  C25  C 0 1 N N N 99.619  26.470 173.035 4.400   -7.069  -2.011 CAT  JU1 33  
JU1 CAU  C26  C 0 1 Y N N 100.602 25.728 172.318 4.589   -8.550  -1.810 CAU  JU1 34  
JU1 CAV  C27  C 0 1 Y N N 100.559 24.325 172.369 3.503   -9.349  -1.502 CAV  JU1 35  
JU1 CAW  C28  C 0 1 Y N N 101.512 23.550 171.715 3.676   -10.708 -1.317 CAW  JU1 36  
JU1 CAX  C29  C 0 1 Y N N 102.561 24.137 170.991 4.934   -11.268 -1.441 CAX  JU1 37  
JU1 CBA  C30  C 0 1 N N N 103.554 23.331 170.316 5.122   -12.750 -1.239 CBA  JU1 38  
JU1 CBD  C31  C 0 1 N N N 103.376 23.381 168.794 6.597   -13.107 -1.431 CBD  JU1 39  
JU1 CBB  C32  C 0 1 N N N 103.495 21.850 170.740 4.685   -13.131 0.177  CBB  JU1 40  
JU1 CBC  C33  C 0 1 N N N 104.976 23.839 170.628 4.275   -13.515 -2.258 CBC  JU1 41  
JU1 CAY  C34  C 0 1 Y N N 102.618 25.544 170.964 6.019   -10.469 -1.749 CAY  JU1 42  
JU1 CAZ  C35  C 0 1 Y N N 101.653 26.335 171.622 5.845   -9.111  -1.939 CAZ  JU1 43  
JU1 NAO  N1   N 0 1 N N N 93.004  26.490 170.220 4.261   -0.301  1.362  NAO  JU1 44  
JU1 CBE  C36  C 0 1 N N N 92.620  25.633 171.172 2.997   -0.237  1.824  CBE  JU1 45  
JU1 OBF  O9   O 0 1 N N N 91.866  25.932 172.104 2.774   -0.390  3.007  OBF  JU1 46  
JU1 CBU  C37  C 0 1 N N N 93.163  24.223 171.018 1.859   0.026   0.871  CBU  JU1 47  
JU1 CBV  C38  C 0 1 N N N 92.061  23.174 171.205 0.540   0.050   1.646  CBV  JU1 48  
JU1 CBW  C39  C 0 1 N N N 91.130  23.084 169.997 -0.615  0.316   0.679  CBW  JU1 49  
JU1 CBX  C40  C 0 1 N N N 90.024  22.051 170.319 -1.934  0.340   1.454  CBX  JU1 50  
JU1 CBY  C41  C 0 1 N N N 88.964  21.954 169.217 -3.089  0.607   0.486  CBY  JU1 51  
JU1 CBZ  C42  C 0 1 N N N 87.919  20.897 169.677 -4.408  0.630   1.261  CBZ  JU1 52  
JU1 CCA  C43  C 0 1 N N N 86.551  21.255 169.128 -5.563  0.897   0.294  CCA  JU1 53  
JU1 CCB  C44  C 0 1 N N N 85.494  20.204 169.537 -6.883  0.920   1.068  CCB  JU1 54  
JU1 CCC  C45  C 0 1 N N N 84.774  20.640 170.812 -8.037  1.187   0.101  CCC  JU1 55  
JU1 CCD  C46  C 0 1 N N N 83.269  20.565 170.693 -9.357  1.210   0.876  CCD  JU1 56  
JU1 CCE  C47  C 0 1 N N N 82.683  19.984 171.970 -10.512 1.477   -0.092 CCE  JU1 57  
JU1 CCF  C48  C 0 1 N N N 82.934  20.832 173.212 -11.831 1.500   0.683  CCF  JU1 58  
JU1 CCG  C49  C 0 1 N N N 82.264  20.117 174.409 -12.986 1.767   -0.284 CCG  JU1 59  
JU1 CCH  C50  C 0 1 N N N 83.289  19.689 175.443 -14.305 1.791   0.490  CCH  JU1 60  
JU1 CCI  C51  C 0 1 N N N 82.753  18.523 176.307 -15.460 2.057   -0.477 CCI  JU1 61  
JU1 CCJ  C52  C 0 1 N N N 83.824  17.429 176.301 -16.779 2.081   0.298  CCJ  JU1 62  
JU1 CCK  C53  C 0 1 N N N 83.418  16.180 177.086 -17.934 2.348   -0.669 CCK  JU1 63  
JU1 CCL  C54  C 0 1 N N N 84.640  15.273 177.300 -19.253 2.371   0.105  CCL  JU1 64  
JU1 CCM  C55  C 0 1 N N N 85.155  14.612 175.998 -20.408 2.638   -0.862 CCM  JU1 65  
JU1 CCN  C56  C 0 1 N N N 86.586  15.055 175.747 -21.727 2.661   -0.087 CCN  JU1 66  
JU1 CCO  C57  C 0 1 N N N 87.433  14.037 174.972 -22.882 2.928   -1.055 CCO  JU1 67  
JU1 CCP  C58  C 0 1 N N N 87.002  13.887 173.505 -24.201 2.951   -0.280 CCP  JU1 68  
JU1 CCQ  C59  C 0 1 N N N 87.063  15.195 172.748 -25.356 3.218   -1.247 CCQ  JU1 69  
JU1 CCR  C60  C 0 1 N N N 87.066  14.896 171.252 -26.675 3.241   -0.473 CCR  JU1 70  
JU1 CCS  C61  C 0 1 N N N 86.819  16.184 170.471 -27.830 3.508   -1.440 CCS  JU1 71  
JU1 H1   H1   H 0 1 N N N 95.728  30.177 171.523 6.716   -4.333  2.187  H1   JU1 72  
JU1 H2   H2   H 0 1 N N N 97.499  26.955 174.361 1.841   -5.007  -0.030 H2   JU1 73  
JU1 H3   H3   H 0 1 N N N 95.712  26.949 174.542 2.703   -6.203  0.967  H3   JU1 74  
JU1 H4   H4   H 0 1 N N N 95.570  26.524 172.010 3.696   -3.372  0.413  H4   JU1 75  
JU1 H5   H5   H 0 1 N N N 97.835  25.770 171.524 3.707   -4.733  -1.644 H5   JU1 76  
JU1 H6   H6   H 0 1 N N N 96.729  27.031 169.752 5.630   -3.247  -1.232 H6   JU1 77  
JU1 H7   H7   H 0 1 N N N 98.014  29.471 171.059 6.872   -5.684  0.129  H7   JU1 78  
JU1 H8   H8   H 0 1 N N N 84.284  33.881 158.748 15.133  16.564  -1.157 H8   JU1 79  
JU1 H9   H9   H 0 1 N N N 82.986  32.671 158.472 16.168  16.636  -2.603 H9   JU1 80  
JU1 H10  H10  H 0 1 N N N 83.447  33.128 160.147 14.398  16.578  -2.778 H10  JU1 81  
JU1 H11  H11  H 0 1 N N N 85.243  31.664 158.126 15.413  14.366  -3.256 H11  JU1 82  
JU1 H12  H12  H 0 1 N N N 85.704  32.121 159.801 16.147  14.353  -1.635 H12  JU1 83  
JU1 H13  H13  H 0 1 N N N 83.979  30.686 160.723 13.892  14.465  -0.612 H13  JU1 84  
JU1 H14  H14  H 0 1 N N N 83.350  30.322 159.080 13.157  14.479  -2.233 H14  JU1 85  
JU1 H15  H15  H 0 1 N N N 84.867  28.641 158.825 14.172  12.267  -2.711 H15  JU1 86  
JU1 H16  H16  H 0 1 N N N 86.224  29.755 159.206 14.906  12.254  -1.090 H16  JU1 87  
JU1 H17  H17  H 0 1 N N N 85.982  29.412 161.555 12.650  12.367  -0.067 H17  JU1 88  
JU1 H18  H18  H 0 1 N N N 84.377  28.632 161.352 11.916  12.380  -1.688 H18  JU1 89  
JU1 H19  H19  H 0 1 N N N 85.447  26.681 160.265 12.931  10.169  -2.166 H19  JU1 90  
JU1 H20  H20  H 0 1 N N N 87.056  27.464 160.421 13.665  10.155  -0.545 H20  JU1 91  
JU1 H21  H21  H 0 1 N N N 86.520  27.779 162.917 11.409  10.268  0.479  H21  JU1 92  
JU1 H22  H22  H 0 1 N N N 85.107  26.699 162.662 10.675  10.281  -1.143 H22  JU1 93  
JU1 H23  H23  H 0 1 N N N 86.642  24.901 161.877 11.689  8.070   -1.621 H23  JU1 94  
JU1 H24  H24  H 0 1 N N N 88.045  25.980 162.180 12.424  8.057   0.001  H24  JU1 95  
JU1 H25  H25  H 0 1 N N N 86.001  25.615 164.387 10.168  8.169   1.024  H25  JU1 96  
JU1 H26  H26  H 0 1 N N N 87.155  24.275 164.069 9.434   8.182   -0.597 H26  JU1 97  
JU1 H27  H27  H 0 1 N N N 89.025  26.101 164.204 10.448  5.971   -1.076 H27  JU1 98  
JU1 H28  H28  H 0 1 N N N 87.767  27.152 164.937 11.183  5.958   0.546  H28  JU1 99  
JU1 H29  H29  H 0 1 N N N 87.379  25.540 166.736 8.927   6.070   1.569  H29  JU1 100 
JU1 H30  H30  H 0 1 N N N 88.457  24.337 165.950 8.192   6.084   -0.052 H30  JU1 101 
JU1 H31  H31  H 0 1 N N N 89.747  25.346 167.727 9.207   3.872   -0.530 H31  JU1 102 
JU1 H32  H32  H 0 1 N N N 90.354  26.060 166.195 9.942   3.859   1.091  H32  JU1 103 
JU1 H33  H33  H 0 1 N N N 89.217  28.118 166.573 7.686   3.972   2.114  H33  JU1 104 
JU1 H34  H34  H 0 1 N N N 88.168  27.402 167.843 6.951   3.985   0.493  H34  JU1 105 
JU1 H35  H35  H 0 1 N N N 89.913  28.822 168.867 7.966   1.774   0.015  H35  JU1 106 
JU1 H36  H36  H 0 1 N N N 90.165  27.100 169.311 8.701   1.760   1.636  H36  JU1 107 
JU1 H37  H37  H 0 1 N N N 91.989  26.874 167.774 6.400   1.943   2.628  H37  JU1 108 
JU1 H38  H38  H 0 1 N N N 92.581  28.681 166.376 5.533   1.570   -0.118 H38  JU1 109 
JU1 H39  H39  H 0 1 N N N 93.584  28.598 168.557 6.820   -0.392  0.707  H39  JU1 110 
JU1 H40  H40  H 0 1 N N N 92.684  30.312 169.858 7.725   0.044   3.430  H40  JU1 111 
JU1 H41  H41  H 0 1 N N N 91.588  27.948 170.773 5.157   -0.078  3.246  H41  JU1 112 
JU1 H42  H42  H 0 1 N N N 93.303  29.668 171.369 6.291   -2.252  3.243  H42  JU1 113 
JU1 H43  H43  H 0 1 N N N 93.612  28.127 172.237 4.574   -2.484  2.836  H43  JU1 114 
JU1 H44  H44  H 0 1 N N N 96.762  30.520 169.393 8.597   -4.082  0.537  H44  JU1 115 
JU1 H45  H45  H 0 1 N N N 98.996  26.529 169.508 7.175   -4.502  -2.559 H45  JU1 116 
JU1 H46  H46  H 0 1 N N N 96.652  24.838 174.842 1.117   -4.956  2.246  H46  JU1 117 
JU1 H47  H47  H 0 1 N N N 100.138 27.015 173.837 3.400   -6.879  -2.399 H47  JU1 118 
JU1 H48  H48  H 0 1 N N N 98.918  25.747 173.477 5.142   -6.701  -2.720 H48  JU1 119 
JU1 H49  H49  H 0 1 N N N 99.772  23.839 172.926 2.521   -8.912  -1.405 H49  JU1 120 
JU1 H50  H50  H 0 1 N N N 101.443 22.473 171.766 2.828   -11.333 -1.076 H50  JU1 121 
JU1 H51  H51  H 0 1 N N N 102.369 23.025 168.530 6.909   -12.835 -2.439 H51  JU1 122 
JU1 H52  H52  H 0 1 N N N 103.502 24.416 168.444 7.201   -12.562 -0.705 H52  JU1 123 
JU1 H53  H53  H 0 1 N N N 104.129 22.738 168.316 6.734   -14.179 -1.285 H53  JU1 124 
JU1 H54  H54  H 0 1 N N N 103.620 21.775 171.830 4.821   -14.203 0.323  H54  JU1 125 
JU1 H55  H55  H 0 1 N N N 102.522 21.425 170.452 5.288   -12.586 0.903  H55  JU1 126 
JU1 H56  H56  H 0 1 N N N 104.301 21.293 170.240 3.634   -12.877 0.314  H56  JU1 127 
JU1 H57  H57  H 0 1 N N N 105.143 23.818 171.715 3.224   -13.260 -2.121 H57  JU1 128 
JU1 H58  H58  H 0 1 N N N 105.714 23.192 170.131 4.587   -13.243 -3.266 H58  JU1 129 
JU1 H59  H59  H 0 1 N N N 105.086 24.870 170.260 4.412   -14.587 -2.112 H59  JU1 130 
JU1 H60  H60  H 0 1 N N N 103.420 26.029 170.427 7.002   -10.907 -1.846 H60  JU1 131 
JU1 H61  H61  H 0 1 N N N 101.726 27.412 171.588 6.693   -8.487  -2.181 H61  JU1 132 
JU1 H62  H62  H 0 1 N N N 93.564  26.180 169.452 4.439   -0.178  0.417  H62  JU1 133 
JU1 H63  H63  H 0 1 N N N 93.594  24.114 170.012 2.010   0.988   0.382  H63  JU1 134 
JU1 H64  H64  H 0 1 N N N 93.946  24.057 171.772 1.825   -0.762  0.120  H64  JU1 135 
JU1 H65  H65  H 0 1 N N N 91.466  23.441 172.090 0.389   -0.913  2.136  H65  JU1 136 
JU1 H66  H66  H 0 1 N N N 92.531  22.192 171.362 0.574   0.838   2.398  H66  JU1 137 
JU1 H67  H67  H 0 1 N N N 91.697  22.759 169.112 -0.464  1.279   0.189  H67  JU1 138 
JU1 H68  H68  H 0 1 N N N 90.677  24.067 169.801 -0.649  -0.472  -0.073 H68  JU1 139 
JU1 H69  H69  H 0 1 N N N 89.530  22.345 171.257 -2.085  -0.622  1.943  H69  JU1 140 
JU1 H70  H70  H 0 1 N N N 90.491  21.063 170.445 -1.900  1.128   2.205  H70  JU1 141 
JU1 H71  H71  H 0 1 N N N 89.430  21.637 168.272 -2.938  1.569   -0.003 H71  JU1 142 
JU1 H72  H72  H 0 1 N N N 88.476  22.930 169.076 -3.123  -0.182  -0.266 H72  JU1 143 
JU1 H73  H73  H 0 1 N N N 87.878  20.878 170.776 -4.559  -0.332  1.750  H73  JU1 144 
JU1 H74  H74  H 0 1 N N N 88.214  19.905 169.304 -4.374  1.419   2.013  H74  JU1 145 
JU1 H75  H75  H 0 1 N N N 86.605  21.301 168.030 -5.412  1.859   -0.196 H75  JU1 146 
JU1 H76  H76  H 0 1 N N N 86.252  22.237 169.522 -5.597  0.108   -0.458 H76  JU1 147 
JU1 H77  H77  H 0 1 N N N 84.759  20.094 168.726 -7.033  -0.042  1.558  H77  JU1 148 
JU1 H78  H78  H 0 1 N N N 85.992  19.239 169.714 -6.848  1.709   1.820  H78  JU1 149 
JU1 H79  H79  H 0 1 N N N 85.094  19.986 171.637 -7.886  2.149   -0.389 H79  JU1 150 
JU1 H80  H80  H 0 1 N N N 85.057  21.679 171.037 -8.071  0.398   -0.651 H80  JU1 151 
JU1 H81  H81  H 0 1 N N N 82.864  21.575 170.531 -9.507  0.248   1.365  H81  JU1 152 
JU1 H82  H82  H 0 1 N N N 83.001  19.922 169.842 -9.323  1.999   1.627  H82  JU1 153 
JU1 H83  H83  H 0 1 N N N 81.596  19.881 171.836 -10.361 2.439   -0.581 H83  JU1 154 
JU1 H84  H84  H 0 1 N N N 83.128  18.991 172.134 -10.545 0.688   -0.843 H84  JU1 155 
JU1 H85  H85  H 0 1 N N N 84.015  20.927 173.389 -11.982 0.538   1.173  H85  JU1 156 
JU1 H86  H86  H 0 1 N N N 82.495  21.832 173.079 -11.797 2.289   1.435  H86  JU1 157 
JU1 H87  H87  H 0 1 N N N 81.546  20.804 174.880 -12.835 2.729   -0.774 H87  JU1 158 
JU1 H88  H88  H 0 1 N N N 81.733  19.227 174.042 -13.020 0.979   -1.036 H88  JU1 159 
JU1 H89  H89  H 0 1 N N N 84.205  19.363 174.928 -14.456 0.828   0.980  H89  JU1 160 
JU1 H90  H90  H 0 1 N N N 83.520  20.544 176.096 -14.271 2.579   1.242  H90  JU1 161 
JU1 H91  H91  H 0 1 N N N 82.572  18.868 177.336 -15.309 3.020   -0.966 H91  JU1 162 
JU1 H92  H92  H 0 1 N N N 81.816  18.136 175.880 -15.494 1.269   -1.229 H92  JU1 163 
JU1 H93  H93  H 0 1 N N N 84.020  17.138 175.258 -16.930 1.119   0.787  H93  JU1 164 
JU1 H94  H94  H 0 1 N N N 84.743  17.838 176.746 -16.745 2.869   1.049  H94  JU1 165 
JU1 H95  H95  H 0 1 N N N 83.012  16.480 178.063 -17.783 3.310   -1.159 H95  JU1 166 
JU1 H96  H96  H 0 1 N N N 82.650  15.630 176.523 -17.968 1.559   -1.421 H96  JU1 167 
JU1 H97  H97  H 0 1 N N N 84.364  14.478 178.008 -19.404 1.409   0.595  H97  JU1 168 
JU1 H98  H98  H 0 1 N N N 85.452  15.879 177.728 -19.219 3.160   0.857  H98  JU1 169 
JU1 H99  H99  H 0 1 N N N 84.521  14.919 175.153 -20.257 3.600   -1.352 H99  JU1 170 
JU1 H100 H100 H 0 0 N N N 85.121  13.517 176.103 -20.442 1.849   -1.614 H100 JU1 171 
JU1 H101 H101 H 0 0 N N N 87.067  15.235 176.720 -21.878 1.699   0.402  H101 JU1 172 
JU1 H102 H102 H 0 0 N N N 86.561  15.992 175.172 -21.693 3.450   0.664  H102 JU1 173 
JU1 H103 H103 H 0 0 N N N 87.342  13.058 175.465 -22.731 3.890   -1.544 H103 JU1 174 
JU1 H104 H104 H 0 0 N N N 88.483  14.364 174.997 -22.916 2.139   -1.806 H104 JU1 175 
JU1 H105 H105 H 0 0 N N N 85.969  13.511 173.477 -24.352 1.989   0.209  H105 JU1 176 
JU1 H106 H106 H 0 0 N N N 87.669  13.163 173.013 -24.167 3.740   0.472  H106 JU1 177 
JU1 H107 H107 H 0 0 N N N 87.981  15.737 173.019 -25.205 4.180   -1.737 H107 JU1 178 
JU1 H108 H108 H 0 0 N N N 86.187  15.810 173.001 -25.390 2.429   -1.999 H108 JU1 179 
JU1 H109 H109 H 0 0 N N N 86.272  14.171 171.022 -26.826 2.279   0.017  H109 JU1 180 
JU1 H110 H110 H 0 0 N N N 88.041  14.475 170.965 -26.641 4.030   0.279  H110 JU1 181 
JU1 H111 H111 H 0 0 N N N 86.822  15.966 169.393 -28.770 3.525   -0.888 H111 JU1 182 
JU1 H112 H112 H 0 0 N N N 85.844  16.605 170.757 -27.679 4.470   -1.929 H112 JU1 183 
JU1 H113 H113 H 0 0 N N N 87.613  16.910 170.700 -27.864 2.720   -2.192 H113 JU1 184 
# 
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 
JU1 CBT CBS  SING N N 1   
JU1 CBS CBR  SING N N 2   
JU1 CBQ CBR  SING N N 3   
JU1 CBQ CBP  SING N N 4   
JU1 CBO CBP  SING N N 5   
JU1 CBO CBN  SING N N 6   
JU1 CBN CBM  SING N N 7   
JU1 CBM CBL  SING N N 8   
JU1 CBL CBK  SING N N 9   
JU1 CBK CBJ  SING N N 10  
JU1 CBJ CBI  SING N N 11  
JU1 OAR CAQ  SING N N 12  
JU1 CBI CBH  SING N N 13  
JU1 CBH CBG  SING N N 14  
JU1 CAQ CBG  SING N N 15  
JU1 CAQ CAP  SING N N 16  
JU1 CBD CBA  SING N N 17  
JU1 CAP OAS  SING N N 18  
JU1 CAP CAN  SING N N 19  
JU1 CCA CCB  SING N N 20  
JU1 CCA CBZ  SING N N 21  
JU1 CBY CBZ  SING N N 22  
JU1 CBY CBX  SING N N 23  
JU1 O5  C6   SING N N 24  
JU1 CCB CCC  SING N N 25  
JU1 O3  C5   SING N N 26  
JU1 CBW CBX  SING N N 27  
JU1 CBW CBV  SING N N 28  
JU1 NAO CAN  SING N N 29  
JU1 NAO CBE  SING N N 30  
JU1 CBA CBC  SING N N 31  
JU1 CBA CBB  SING N N 32  
JU1 CBA CAX  SING N N 33  
JU1 CAN CAM  SING N N 34  
JU1 C5  C6   SING N N 35  
JU1 C5  C4   SING N N 36  
JU1 CCS CCR  SING N N 37  
JU1 C6  C1   SING N N 38  
JU1 O1  CAM  SING N N 39  
JU1 O1  C1   SING N N 40  
JU1 CCD CCC  SING N N 41  
JU1 CCD CCE  SING N N 42  
JU1 CAY CAX  DOUB Y N 43  
JU1 CAY CAZ  SING Y N 44  
JU1 CAX CAW  SING Y N 45  
JU1 CBU CBE  SING N N 46  
JU1 CBU CBV  SING N N 47  
JU1 CBE OBF  DOUB N N 48  
JU1 CCR CCQ  SING N N 49  
JU1 C1  O2   SING N N 50  
JU1 CAZ CAU  DOUB Y N 51  
JU1 C4  O4   SING N N 52  
JU1 C4  C3   SING N N 53  
JU1 CAW CAV  DOUB Y N 54  
JU1 CCE CCF  SING N N 55  
JU1 O4  CAT  SING N N 56  
JU1 CAU CAV  SING Y N 57  
JU1 CAU CAT  SING N N 58  
JU1 C3  O2   SING N N 59  
JU1 C3  C2   SING N N 60  
JU1 CCQ CCP  SING N N 61  
JU1 CCF CCG  SING N N 62  
JU1 CCP CCO  SING N N 63  
JU1 C2  O6   SING N N 64  
JU1 CCG CCH  SING N N 65  
JU1 CCO CCN  SING N N 66  
JU1 CCH CCI  SING N N 67  
JU1 CCN CCM  SING N N 68  
JU1 CCM CCL  SING N N 69  
JU1 CCJ CCI  SING N N 70  
JU1 CCJ CCK  SING N N 71  
JU1 CCK CCL  SING N N 72  
JU1 C1  H1   SING N N 73  
JU1 C2  H2   SING N N 74  
JU1 C2  H3   SING N N 75  
JU1 C3  H4   SING N N 76  
JU1 C4  H5   SING N N 77  
JU1 C5  H6   SING N N 78  
JU1 C6  H7   SING N N 79  
JU1 CBT H8   SING N N 80  
JU1 CBT H9   SING N N 81  
JU1 CBT H10  SING N N 82  
JU1 CBS H11  SING N N 83  
JU1 CBS H12  SING N N 84  
JU1 CBR H13  SING N N 85  
JU1 CBR H14  SING N N 86  
JU1 CBQ H15  SING N N 87  
JU1 CBQ H16  SING N N 88  
JU1 CBP H17  SING N N 89  
JU1 CBP H18  SING N N 90  
JU1 CBO H19  SING N N 91  
JU1 CBO H20  SING N N 92  
JU1 CBN H21  SING N N 93  
JU1 CBN H22  SING N N 94  
JU1 CBM H23  SING N N 95  
JU1 CBM H24  SING N N 96  
JU1 CBL H25  SING N N 97  
JU1 CBL H26  SING N N 98  
JU1 CBK H27  SING N N 99  
JU1 CBK H28  SING N N 100 
JU1 CBJ H29  SING N N 101 
JU1 CBJ H30  SING N N 102 
JU1 CBI H31  SING N N 103 
JU1 CBI H32  SING N N 104 
JU1 CBH H33  SING N N 105 
JU1 CBH H34  SING N N 106 
JU1 CBG H35  SING N N 107 
JU1 CBG H36  SING N N 108 
JU1 CAQ H37  SING N N 109 
JU1 OAR H38  SING N N 110 
JU1 CAP H39  SING N N 111 
JU1 OAS H40  SING N N 112 
JU1 CAN H41  SING N N 113 
JU1 CAM H42  SING N N 114 
JU1 CAM H43  SING N N 115 
JU1 O5  H44  SING N N 116 
JU1 O3  H45  SING N N 117 
JU1 O6  H46  SING N N 118 
JU1 CAT H47  SING N N 119 
JU1 CAT H48  SING N N 120 
JU1 CAV H49  SING N N 121 
JU1 CAW H50  SING N N 122 
JU1 CBD H51  SING N N 123 
JU1 CBD H52  SING N N 124 
JU1 CBD H53  SING N N 125 
JU1 CBB H54  SING N N 126 
JU1 CBB H55  SING N N 127 
JU1 CBB H56  SING N N 128 
JU1 CBC H57  SING N N 129 
JU1 CBC H58  SING N N 130 
JU1 CBC H59  SING N N 131 
JU1 CAY H60  SING N N 132 
JU1 CAZ H61  SING N N 133 
JU1 NAO H62  SING N N 134 
JU1 CBU H63  SING N N 135 
JU1 CBU H64  SING N N 136 
JU1 CBV H65  SING N N 137 
JU1 CBV H66  SING N N 138 
JU1 CBW H67  SING N N 139 
JU1 CBW H68  SING N N 140 
JU1 CBX H69  SING N N 141 
JU1 CBX H70  SING N N 142 
JU1 CBY H71  SING N N 143 
JU1 CBY H72  SING N N 144 
JU1 CBZ H73  SING N N 145 
JU1 CBZ H74  SING N N 146 
JU1 CCA H75  SING N N 147 
JU1 CCA H76  SING N N 148 
JU1 CCB H77  SING N N 149 
JU1 CCB H78  SING N N 150 
JU1 CCC H79  SING N N 151 
JU1 CCC H80  SING N N 152 
JU1 CCD H81  SING N N 153 
JU1 CCD H82  SING N N 154 
JU1 CCE H83  SING N N 155 
JU1 CCE H84  SING N N 156 
JU1 CCF H85  SING N N 157 
JU1 CCF H86  SING N N 158 
JU1 CCG H87  SING N N 159 
JU1 CCG H88  SING N N 160 
JU1 CCH H89  SING N N 161 
JU1 CCH H90  SING N N 162 
JU1 CCI H91  SING N N 163 
JU1 CCI H92  SING N N 164 
JU1 CCJ H93  SING N N 165 
JU1 CCJ H94  SING N N 166 
JU1 CCK H95  SING N N 167 
JU1 CCK H96  SING N N 168 
JU1 CCL H97  SING N N 169 
JU1 CCL H98  SING N N 170 
JU1 CCM H99  SING N N 171 
JU1 CCM H100 SING N N 172 
JU1 CCN H101 SING N N 173 
JU1 CCN H102 SING N N 174 
JU1 CCO H103 SING N N 175 
JU1 CCO H104 SING N N 176 
JU1 CCP H105 SING N N 177 
JU1 CCP H106 SING N N 178 
JU1 CCQ H107 SING N N 179 
JU1 CCQ H108 SING N N 180 
JU1 CCR H109 SING N N 181 
JU1 CCR H110 SING N N 182 
JU1 CCS H111 SING N N 183 
JU1 CCS H112 SING N N 184 
JU1 CCS H113 SING N N 185 
# 
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 
JU1 SMILES           ACDLabs              12.01 "C2(OC(CO)C(OCc1ccc(C(C)(C)C)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC" 
JU1 InChI            InChI                1.03  
;InChI=1S/C61H113NO9/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-55(65)62-52(56(66)53(64)41-39-37-35-33-31-19-17-15-13-11-9-7-2)49-70-60-58(68)57(67)59(54(47-63)71-60)69-48-50-43-45-51(46-44-50)61(3,4)5/h43-46,52-54,56-60,63-64,66-68H,6-42,47-49H2,1-5H3,(H,62,65)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
;
JU1 InChIKey         InChI                1.03  SSSKPQWRYUMYKD-XRRYKDCJSA-N 
JU1 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(C)(C)C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" 
JU1 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(cc2)C(C)(C)C)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC" 
JU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCc2ccc(cc2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O" 
JU1 SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(cc2)C(C)(C)C)O)O)C(C(CCCCCCCCCCCCCC)O)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 
JU1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide"                                                                     
JU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{S},4~{R})-1-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(4-~{tert}-butylphenyl)methoxy]-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexacosanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JU1 "Create component" 2018-09-21 RCSB 
JU1 "Initial release"  2019-01-09 RCSB 
# 
