data_QV4
# 
_chem_comp.id                                    QV4 
_chem_comp.name                                  4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose 
_chem_comp.type                                  "D-saccharide 1,4 and 1,4 linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H53 N O23" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-04 
_chem_comp.pdbx_modified_date                    2008-10-15 
_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                        807.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QV4 
_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        2QV4 
_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 
QV4 C1Q  C1Q  C 0 1 N N R 8.989  44.036 30.584 -6.603  -1.974 0.728  C1Q  QV4 1   
QV4 C2Q  C2Q  C 0 1 N N R 9.037  42.548 30.199 -6.846  -3.187 -0.173 C2Q  QV4 2   
QV4 C3Q  C3Q  C 0 1 N N S 7.901  42.239 29.226 -7.234  -2.703 -1.574 C3Q  QV4 3   
QV4 C4Q  C4Q  C 0 1 N N S 6.576  42.592 29.903 -8.468  -1.801 -1.467 C4Q  QV4 4   
QV4 C5Q  C5Q  C 0 1 N N R 6.559  44.072 30.323 -8.161  -0.641 -0.516 C5Q  QV4 5   
QV4 C6Q  C6Q  C 0 1 N N N 5.260  44.352 31.119 -9.408  0.231  -0.357 C6Q  QV4 6   
QV4 O2Q  O2Q  O 0 1 N N N 10.285 42.242 29.613 -5.654  -3.971 -0.251 O2Q  QV4 7   
QV4 O3Q  O3Q  O 0 1 N N N 7.916  40.866 28.913 -7.535  -3.828 -2.402 O3Q  QV4 8   
QV4 O4Q  O4Q  O 0 1 N N N 5.490  42.327 29.039 -8.795  -1.285 -2.759 O4Q  QV4 9   
QV4 O5Q  O5Q  O 0 1 N N N 7.697  44.345 31.166 -7.778  -1.161 0.759  O5Q  QV4 10  
QV4 O6Q  O6Q  O 0 1 N N N 5.349  45.597 31.793 -9.090  1.376  0.437  O6Q  QV4 11  
QV4 C1P  C1P  C 0 1 N N R 10.785 48.795 29.051 -2.810  1.374  2.080  C1P  QV4 12  
QV4 C2P  C2P  C 0 1 N N R 11.353 47.914 30.178 -3.371  0.239  2.940  C2P  QV4 13  
QV4 C3P  C3P  C 0 1 N N R 11.125 46.418 29.870 -3.948  -0.847 2.026  C3P  QV4 14  
QV4 C4P  C4P  C 0 1 N N S 9.605  46.196 29.704 -5.014  -0.222 1.121  C4P  QV4 15  
QV4 C5P  C5P  C 0 1 N N R 9.086  47.093 28.552 -4.390  0.931  0.331  C5P  QV4 16  
QV4 C6P  C6P  C 0 1 N N N 7.557  46.931 28.424 -5.463  1.599  -0.531 C6P  QV4 17  
QV4 O2P  O2P  O 0 1 N N N 12.721 48.210 30.350 -2.324  -0.317 3.739  O2P  QV4 18  
QV4 O3P  O3P  O 0 1 N N N 11.600 45.638 30.948 -4.539  -1.877 2.821  O3P  QV4 19  
QV4 O4P  O4P  O 0 1 N N N 9.307  44.828 29.418 -5.509  -1.210 0.215  O4P  QV4 20  
QV4 O5P  O5P  O 0 1 N N N 9.396  48.483 28.826 -3.845  1.890  1.240  O5P  QV4 21  
QV4 O6P  O6P  O 0 1 N N N 6.939  48.127 28.019 -4.893  2.709  -1.226 O6P  QV4 22  
QV4 C1B  C1B  C 0 1 N N S 12.407 51.509 24.806 1.360   2.871  -0.688 C1B  QV4 23  
QV4 C2B  C2B  C 0 1 N N R 12.787 51.865 26.281 0.758   3.578  0.529  C2B  QV4 24  
QV4 C3B  C3B  C 0 1 N N R 12.822 50.609 27.175 -0.005  2.556  1.378  C3B  QV4 25  
QV4 C4B  C4B  C 0 1 N N S 11.511 49.808 27.026 -1.073  1.883  0.509  C4B  QV4 26  
QV4 C5B  C5B  C 0 1 N N R 11.350 49.411 25.544 -0.400  1.242  -0.707 C5B  QV4 27  
QV4 C6B  C6B  C 0 1 N N N 10.066 48.592 25.317 -1.467  0.619  -1.610 C6B  QV4 28  
QV4 O2B  O2B  O 0 1 N N N 14.060 52.489 26.313 1.804   4.160  1.309  O2B  QV4 29  
QV4 O3B  O3B  O 0 1 N N N 12.999 51.003 28.527 -0.631  3.220  2.477  O3B  QV4 30  
QV4 O4B  O4B  O 0 1 N N N 11.544 48.639 27.848 -1.743  0.877  1.271  O4B  QV4 31  
QV4 O5B  O5B  O 0 1 N N N 11.287 50.601 24.734 0.317   2.241  -1.435 O5B  QV4 32  
QV4 O6B  O6B  O 0 1 N N N 8.923  49.335 25.681 -2.426  1.615  -1.971 O6B  QV4 33  
QV4 C1S  C1S  C 0 1 N N S 19.570 48.145 24.138 9.260   -2.919 1.257  C1S  QV4 34  
QV4 C2S  C2S  C 0 1 N N R 19.376 47.946 22.610 9.367   -2.526 -0.219 C2S  QV4 35  
QV4 C3S  C3S  C 0 1 N N S 18.756 49.201 21.956 8.646   -1.192 -0.437 C3S  QV4 36  
QV4 C4S  C4S  C 0 1 N N S 17.471 49.617 22.702 7.192   -1.329 0.024  C4S  QV4 37  
QV4 C5S  C5S  C 0 1 N N R 17.768 49.781 24.223 7.169   -1.767 1.491  C5S  QV4 38  
QV4 C6S  C6S  C 0 1 N N N 16.487 50.074 24.999 5.721   -1.964 1.942  C6S  QV4 39  
QV4 O2S  O2S  O 0 1 N N N 20.625 47.672 22.002 10.743  -2.391 -0.579 O2S  QV4 40  
QV4 O3S  O3S  O 0 1 N N N 18.440 48.912 20.608 8.677   -0.854 -1.826 O3S  QV4 41  
QV4 O5S  O5S  O 0 1 N N N 18.350 48.572 24.754 7.883   -2.998 1.629  O5S  QV4 42  
QV4 N4S  N4S  N 0 1 N N N 16.957 50.899 22.137 6.510   -0.034 -0.111 N4S  QV4 43  
QV4 C1T  C1T  C 0 1 N N S 15.970 50.835 21.004 5.865   0.086  -1.426 C1T  QV4 44  
QV4 C2T  C2T  C 0 1 N N S 15.167 52.128 20.966 5.698   1.566  -1.775 C2T  QV4 45  
QV4 C3T  C3T  C 0 1 N N R 14.430 52.287 22.320 4.617   2.161  -0.864 C3T  QV4 46  
QV4 C4T  C4T  C 0 1 N N R 13.529 51.062 22.720 3.272   1.533  -1.236 C4T  QV4 47  
QV4 C5T  C5T  C 0 1 N N N 13.962 49.680 22.127 3.398   0.039  -1.299 C5T  QV4 48  
QV4 C6T  C6T  C 0 1 N N N 14.941 49.692 21.147 4.526   -0.590 -1.386 C6T  QV4 49  
QV4 C7T  C7T  C 0 1 N N N 13.315 48.371 22.579 2.134   -0.780 -1.258 C7T  QV4 50  
QV4 O2T  O2T  O 0 1 N N N 16.057 53.201 20.800 6.934   2.252  -1.565 O2T  QV4 51  
QV4 O3T  O3T  O 0 1 N N N 13.650 53.473 22.290 4.555   3.576  -1.052 O3T  QV4 52  
QV4 O4T  O4T  O 0 1 N N N 13.529 50.945 24.141 2.297   1.884  -0.252 O4T  QV4 53  
QV4 O7T  O7T  O 0 1 N N N 11.930 48.180 22.425 2.440   -2.144 -1.553 O7T  QV4 54  
QV4 O1T  O1T  O 0 1 N N N 20.592 49.101 24.389 9.915   -1.935 2.061  O1T  QV4 55  
QV4 H1Q  H1Q  H 0 1 N N N 9.738  44.278 31.352 -6.368  -2.312 1.737  H1Q  QV4 56  
QV4 H2Q  H2Q  H 0 1 N N N 8.915  41.931 31.101 -7.654  -3.791 0.240  H2Q  QV4 57  
QV4 H3Q  H3Q  H 0 1 N N N 8.022  42.823 28.302 -6.407  -2.140 -2.007 H3Q  QV4 58  
QV4 H4Q  H4Q  H 0 1 N N N 6.476  41.966 30.802 -9.308  -2.378 -1.080 H4Q  QV4 59  
QV4 H5Q  H5Q  H 0 1 N N N 6.601  44.713 29.430 -7.348  -0.042 -0.924 H5Q  QV4 60  
QV4 H6Q1 1H6Q H 0 0 N N N 4.409  44.379 30.422 -9.753  0.554  -1.339 H6Q1 QV4 61  
QV4 H6Q2 2H6Q H 0 0 N N N 5.119  43.554 31.862 -10.194 -0.344 0.133  H6Q2 QV4 62  
QV4 HO2Q HO2Q H 0 0 N N N 10.185 42.173 28.671 -5.348  -4.307 0.603  HO2Q QV4 63  
QV4 HO3Q HO3Q H 0 0 N N N 7.919  40.756 27.969 -6.797  -4.443 -2.514 HO3Q QV4 64  
QV4 HO4Q HO4Q H 0 0 N N N 4.689  42.268 29.546 -8.997  -1.967 -3.415 HO4Q QV4 65  
QV4 HO6Q HO6Q H 0 0 N N N 5.369  45.449 32.731 -9.836  1.975  0.579  HO6Q QV4 66  
QV4 H1P  H1P  H 0 1 N N N 10.860 49.848 29.361 -2.437  2.169  2.726  H1P  QV4 67  
QV4 H2P  H2P  H 0 1 N N N 10.826 48.131 31.119 -4.157  0.626  3.588  H2P  QV4 68  
QV4 H3P  H3P  H 0 1 N N N 11.660 46.126 28.955 -3.151  -1.270 1.415  H3P  QV4 69  
QV4 H4P  H4P  H 0 1 N N N 9.108  46.461 30.649 -5.834  0.156  1.731  H4P  QV4 70  
QV4 H5P  H5P  H 0 1 N N N 9.574  46.790 27.614 -3.596  0.546  -0.309 H5P  QV4 71  
QV4 H6P1 1H6P H 0 0 N N N 7.150  46.637 29.403 -5.849  0.878  -1.253 H6P1 QV4 72  
QV4 H6P2 2H6P H 0 0 N N N 7.355  46.164 27.662 -6.276  1.947  0.105  H6P2 QV4 73  
QV4 HO2P HO2P H 0 0 N N N 13.140 48.277 29.500 -1.909  0.317  4.340  HO2P QV4 74  
QV4 HO3P HO3P H 0 0 N N N 11.707 44.737 30.665 -3.921  -2.311 3.424  HO3P QV4 75  
QV4 HO6P HO6P H 0 0 N N N 6.800  48.684 28.776 -5.518  3.181  -1.794 HO6P QV4 76  
QV4 H1B  H1B  H 0 1 N N N 12.107 52.443 24.309 1.868   3.601  -1.319 H1B  QV4 77  
QV4 H2B  H2B  H 0 1 N N N 12.017 52.549 26.668 0.075   4.359  0.196  H2B  QV4 78  
QV4 H3B  H3B  H 0 1 N N N 13.660 49.967 26.865 0.688   1.804  1.753  H3B  QV4 79  
QV4 H4B  H4B  H 0 1 N N N 10.659 50.425 27.347 -1.795  2.629  0.177  H4B  QV4 80  
QV4 H5B  H5B  H 0 1 N N N 12.216 48.794 25.263 0.291   0.468  -0.374 H5B  QV4 81  
QV4 H6B1 1H6B H 0 0 N N N 9.995  48.325 24.252 -0.996  0.225  -2.511 H6B1 QV4 82  
QV4 H6B2 2H6B H 0 0 N N N 10.111 47.687 25.941 -1.966  -0.190 -1.078 H6B2 QV4 83  
QV4 HO2B HO2B H 0 0 N N N 14.367 52.629 25.425 2.333   4.814  0.832  HO2B QV4 84  
QV4 HO3B HO3B H 0 0 N N N 13.039 50.231 29.080 -0.013  3.675  3.066  HO3B QV4 85  
QV4 HO6B HO6B H 0 0 N N N 8.938  49.502 26.616 -3.148  1.284  -2.523 HO6B QV4 86  
QV4 H1S  H1S  H 0 1 N N N 19.866 47.178 24.571 9.734   -3.888 1.411  H1S  QV4 87  
QV4 H2S  H2S  H 0 1 N N N 18.689 47.099 22.461 8.903   -3.296 -0.835 H2S  QV4 88  
QV4 H3S  H3S  H 0 1 N N N 19.480 50.027 22.007 9.141   -0.411 0.141  H3S  QV4 89  
QV4 H4S  H4S  H 0 1 N N N 16.707 48.836 22.574 6.684   -2.074 -0.587 H4S  QV4 90  
QV4 H5S  H5S  H 0 1 N N N 18.469 50.621 24.334 7.641   -1.002 2.106  H5S  QV4 91  
QV4 H6S1 1H6S H 0 0 N N N 16.716 50.145 26.073 5.272   -2.780 1.377  H6S1 QV4 92  
QV4 H6S2 2H6S H 0 0 N N N 16.058 51.026 24.652 5.701   -2.204 3.005  H6S2 QV4 93  
QV4 H6S3 3H6S H 0 0 N N N 15.763 49.263 24.831 5.158   -1.047 1.766  H6S3 QV4 94  
QV4 HO2S HO2S H 0 0 N N N 20.513 47.611 21.061 11.262  -3.199 -0.461 HO2S QV4 95  
QV4 HO3S HO3S H 0 0 N N N 17.497 48.847 20.510 9.569   -0.758 -2.187 HO3S QV4 96  
QV4 HN4S HN4S H 0 0 N N N 17.752 51.400 21.796 7.150   0.730  0.049  HN4S QV4 97  
QV4 H1T  H1T  H 0 1 N N N 16.565 50.667 20.094 6.489   -0.393 -2.180 H1T  QV4 98  
QV4 H2T  H2T  H 0 1 N N N 14.441 52.109 20.140 5.394   1.664  -2.817 H2T  QV4 99  
QV4 H3T  H3T  H 0 1 N N N 15.211 52.343 23.093 4.851   1.936  0.177  H3T  QV4 100 
QV4 H4T  H4T  H 0 1 N N N 12.537 51.279 22.296 2.954   1.908  -2.209 H4T  QV4 101 
QV4 H6T  H6T  H 0 1 N N N 14.987 48.866 20.453 4.502   -1.669 -1.433 H6T  QV4 102 
QV4 H7T1 1H7T H 0 0 N N N 13.799 47.574 21.995 1.689   -0.714 -0.265 H7T1 QV4 103 
QV4 H7T2 2H7T H 0 0 N N N 13.456 48.375 23.670 1.429   -0.398 -1.997 H7T2 QV4 104 
QV4 HO2T HO2T H 0 0 N N N 16.258 53.580 21.647 6.899   3.197  -1.768 HO2T QV4 105 
QV4 HO3T HO3T H 0 0 N N N 13.476 53.761 23.179 5.380   4.036  -0.850 HO3T QV4 106 
QV4 HO7T HO7T H 0 0 N N N 11.519 48.137 23.280 1.685   -2.743 -1.471 HO7T QV4 107 
QV4 HO1T HO1T H 0 0 N N N 21.034 49.314 23.575 9.886   -2.119 3.010  HO1T QV4 108 
# 
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 
QV4 O3S C3S  SING N N 1   
QV4 O2T C2T  SING N N 2   
QV4 C2T C1T  SING N N 3   
QV4 C2T C3T  SING N N 4   
QV4 C1T C6T  SING N N 5   
QV4 C1T N4S  SING N N 6   
QV4 C6T C5T  DOUB N N 7   
QV4 C3S C2S  SING N N 8   
QV4 C3S C4S  SING N N 9   
QV4 O2S C2S  SING N N 10  
QV4 C5T C7T  SING N N 11  
QV4 C5T C4T  SING N N 12  
QV4 N4S C4S  SING N N 13  
QV4 O3T C3T  SING N N 14  
QV4 C3T C4T  SING N N 15  
QV4 O7T C7T  SING N N 16  
QV4 C2S C1S  SING N N 17  
QV4 C4S C5S  SING N N 18  
QV4 C4T O4T  SING N N 19  
QV4 C1S O1T  SING N N 20  
QV4 C1S O5S  SING N N 21  
QV4 O4T C1B  SING N N 22  
QV4 C5S O5S  SING N N 23  
QV4 C5S C6S  SING N N 24  
QV4 O5B C1B  SING N N 25  
QV4 O5B C5B  SING N N 26  
QV4 C1B C2B  SING N N 27  
QV4 C6B C5B  SING N N 28  
QV4 C6B O6B  SING N N 29  
QV4 C5B C4B  SING N N 30  
QV4 C2B O2B  SING N N 31  
QV4 C2B C3B  SING N N 32  
QV4 C4B C3B  SING N N 33  
QV4 C4B O4B  SING N N 34  
QV4 C3B O3B  SING N N 35  
QV4 O4B C1P  SING N N 36  
QV4 O6P C6P  SING N N 37  
QV4 C6P C5P  SING N N 38  
QV4 C5P O5P  SING N N 39  
QV4 C5P C4P  SING N N 40  
QV4 O5P C1P  SING N N 41  
QV4 O3Q C3Q  SING N N 42  
QV4 O4Q C4Q  SING N N 43  
QV4 C1P C2P  SING N N 44  
QV4 C3Q C4Q  SING N N 45  
QV4 C3Q C2Q  SING N N 46  
QV4 O4P C4P  SING N N 47  
QV4 O4P C1Q  SING N N 48  
QV4 O2Q C2Q  SING N N 49  
QV4 C4P C3P  SING N N 50  
QV4 C3P C2P  SING N N 51  
QV4 C3P O3P  SING N N 52  
QV4 C4Q C5Q  SING N N 53  
QV4 C2P O2P  SING N N 54  
QV4 C2Q C1Q  SING N N 55  
QV4 C5Q C6Q  SING N N 56  
QV4 C5Q O5Q  SING N N 57  
QV4 C1Q O5Q  SING N N 58  
QV4 C6Q O6Q  SING N N 59  
QV4 C1Q H1Q  SING N N 60  
QV4 C2Q H2Q  SING N N 61  
QV4 C3Q H3Q  SING N N 62  
QV4 C4Q H4Q  SING N N 63  
QV4 C5Q H5Q  SING N N 64  
QV4 C6Q H6Q1 SING N N 65  
QV4 C6Q H6Q2 SING N N 66  
QV4 O2Q HO2Q SING N N 67  
QV4 O3Q HO3Q SING N N 68  
QV4 O4Q HO4Q SING N N 69  
QV4 O6Q HO6Q SING N N 70  
QV4 C1P H1P  SING N N 71  
QV4 C2P H2P  SING N N 72  
QV4 C3P H3P  SING N N 73  
QV4 C4P H4P  SING N N 74  
QV4 C5P H5P  SING N N 75  
QV4 C6P H6P1 SING N N 76  
QV4 C6P H6P2 SING N N 77  
QV4 O2P HO2P SING N N 78  
QV4 O3P HO3P SING N N 79  
QV4 O6P HO6P SING N N 80  
QV4 C1B H1B  SING N N 81  
QV4 C2B H2B  SING N N 82  
QV4 C3B H3B  SING N N 83  
QV4 C4B H4B  SING N N 84  
QV4 C5B H5B  SING N N 85  
QV4 C6B H6B1 SING N N 86  
QV4 C6B H6B2 SING N N 87  
QV4 O2B HO2B SING N N 88  
QV4 O3B HO3B SING N N 89  
QV4 O6B HO6B SING N N 90  
QV4 C1S H1S  SING N N 91  
QV4 C2S H2S  SING N N 92  
QV4 C3S H3S  SING N N 93  
QV4 C4S H4S  SING N N 94  
QV4 C5S H5S  SING N N 95  
QV4 C6S H6S1 SING N N 96  
QV4 C6S H6S2 SING N N 97  
QV4 C6S H6S3 SING N N 98  
QV4 O2S HO2S SING N N 99  
QV4 O3S HO3S SING N N 100 
QV4 N4S HN4S SING N N 101 
QV4 C1T H1T  SING N N 102 
QV4 C2T H2T  SING N N 103 
QV4 C3T H3T  SING N N 104 
QV4 C4T H4T  SING N N 105 
QV4 C6T H6T  SING N N 106 
QV4 C7T H7T1 SING N N 107 
QV4 C7T H7T2 SING N N 108 
QV4 O2T HO2T SING N N 109 
QV4 O3T HO3T SING N N 110 
QV4 O7T HO7T SING N N 111 
QV4 O1T HO1T SING N N 112 
# 
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 
QV4 SMILES           ACDLabs              10.04 O(C3C(OC(OC2C(=CC(NC1C(OC(O)C(O)C1O)C)C(O)C2O)CO)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO 
QV4 InChI            InChI                1.02b 
;InChI=1/C31H53NO23/c1-7-13(16(39)21(44)28(48)49-7)32-9-2-8(3-33)25(18(41)14(9)37)53-30-23(46)19(42)27(11(5-35)51-30)55-31-24(47)20(43)26(12(6-36)52-31)54-29-22(45)17(40)15(38)10(4-34)50-29/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
;
QV4 InChIKey         InChI                1.02b SPMGVWYYOZMEBD-NPPSNIQKBZ 
QV4 SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O 
QV4 SMILES           CACTVS               3.341 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O 
QV4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO 
QV4 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO 
# 
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 
QV4 "SYSTEMATIC NAME" ACDLabs              10.04 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose 
QV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,4S,5S,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-methyl-oxan-3-yl]amino]-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
;
# 
