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 saccharide _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 2020-07-23 _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 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" QV4 InChI InChI 1.03 "InChI=1S/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 1.03 SPMGVWYYOZMEBD-NPPSNIQKSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QV4 "Create component" 2007-09-04 RCSB QV4 "Modify descriptor" 2011-06-04 RCSB QV4 "Modify linking type" 2020-07-23 RCSB ##