data_QPU # _chem_comp.id QPU _chem_comp.name "1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H35 N O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 469.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QPU _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 2QPU _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 QPU C1A C1A C 0 1 N N S 148.653 28.874 -11.816 3.153 0.235 -0.089 C1A QPU 1 QPU C2A C2A C 0 1 N N S 148.887 27.671 -12.766 3.933 -1.026 0.289 C2A QPU 2 QPU C3A C3A C 0 1 N N S 148.245 26.414 -12.162 5.291 -1.015 -0.414 C3A QPU 3 QPU C4A C4A C 0 1 N N R 149.191 25.891 -11.066 6.080 0.222 0.019 C4A QPU 4 QPU C5A C5A C 0 1 N N S 149.426 27.021 -10.039 5.300 1.482 -0.359 C5A QPU 5 QPU C6A C6A C 0 1 N N N 149.930 26.685 -8.645 5.089 1.517 -1.874 C6A QPU 6 QPU C7A C7A C 0 1 N N R 149.173 28.499 -10.415 3.942 1.472 0.345 C7A QPU 7 QPU O2A O2A O 0 1 N N N 148.360 27.971 -14.053 4.129 -1.058 1.704 O2A QPU 8 QPU O3A O3A O 0 1 N N N 148.053 25.393 -13.143 5.095 -0.984 -1.829 O3A QPU 9 QPU O4A O4A O 0 1 N N N 148.611 24.729 -10.470 6.277 0.190 1.434 O4A QPU 10 QPU O6A O6A O 0 1 N N N 150.339 29.264 -10.145 3.213 2.649 -0.009 O6A QPU 11 QPU C1B C1B C 0 1 N N R 145.423 33.096 -12.112 -1.863 -1.355 -0.633 C1B QPU 12 QPU C2B C2B C 0 1 N N R 146.265 32.549 -13.270 -0.903 -2.330 0.053 C2B QPU 13 QPU C3B C3B C 0 1 N N S 146.405 31.029 -13.170 0.158 -1.535 0.821 C3B QPU 14 QPU C4B C4B C 0 1 N N S 147.069 30.686 -11.832 0.879 -0.597 -0.151 C4B QPU 15 QPU C5B C5B C 0 1 N N R 146.165 31.240 -10.692 -0.149 0.312 -0.830 C5B QPU 16 QPU C6B C6B C 0 1 N N N 146.765 30.962 -9.319 0.557 1.211 -1.847 C6B QPU 17 QPU N4B N4B N 0 1 N N N 147.225 29.221 -11.735 1.848 0.224 0.587 N4B QPU 18 QPU O2B O2B O 0 1 N N N 145.659 32.926 -14.501 -1.632 -3.156 0.963 O2B QPU 19 QPU O3B O3B O 0 1 N N N 147.203 30.561 -14.246 1.101 -2.436 1.404 O3B QPU 20 QPU O5B O5B O 0 1 N N N 146.007 32.684 -10.853 -1.124 -0.491 -1.499 O5B QPU 21 QPU C1C C1C C 0 1 N N N 140.290 34.616 -12.558 -6.262 1.314 0.299 C1C QPU 22 QPU C2C C2C C 0 1 N N S 141.464 35.165 -13.398 -6.104 0.093 -0.610 C2C QPU 23 QPU C3C C3C C 0 1 N N R 142.543 34.074 -13.560 -4.899 -0.730 -0.143 C3C QPU 24 QPU C4C C4C C 0 1 N N S 143.039 33.681 -12.157 -3.654 0.162 -0.147 C4C QPU 25 QPU C5C C5C C 0 1 N N R 141.827 33.138 -11.338 -3.906 1.381 0.745 C5C QPU 26 QPU C6C C6C C 0 1 N N N 142.176 32.747 -9.904 -2.689 2.308 0.699 C6C QPU 27 QPU O2C O2C O 0 1 N N N 140.970 35.585 -14.671 -7.285 -0.709 -0.541 O2C QPU 28 QPU O3C O3C O 0 1 N N N 143.619 34.589 -14.325 -4.700 -1.832 -1.030 O3C QPU 29 QPU O4C O4C O 0 1 N N N 144.077 32.650 -12.250 -2.537 -0.574 0.356 O4C QPU 30 QPU O5C O5C O 0 1 N N N 140.764 34.155 -11.270 -5.058 2.084 0.274 O5C QPU 31 QPU O6C O6C O 0 1 N N N 142.662 31.422 -9.827 -2.888 3.399 1.599 O6C QPU 32 QPU H1A H1A H 0 1 N N N 149.191 29.749 -12.209 3.003 0.259 -1.168 H1A QPU 33 QPU H2A H2A H 0 1 N N N 149.964 27.479 -12.882 3.371 -1.908 -0.019 H2A QPU 34 QPU H3A H3A H 0 1 N N N 147.256 26.673 -11.757 5.847 -1.913 -0.145 H3A QPU 35 QPU H4A H4A H 0 1 N N N 150.167 25.601 -11.482 7.048 0.229 -0.482 H4A QPU 36 QPU H5A H5A H 0 1 N N N 148.492 26.810 -10.581 5.862 2.364 -0.050 H5A QPU 37 QPU H6A H6A H 0 1 N N N 151.027 26.604 -8.661 4.369 0.749 -2.158 H6A QPU 38 QPU H6AA H6AA H 0 0 N N N 149.631 27.480 -7.946 4.711 2.496 -2.166 H6AA QPU 39 QPU H6AB H6AB H 0 0 N N N 149.496 25.728 -8.319 6.038 1.329 -2.377 H6AB QPU 40 QPU H7A H7A H 0 1 N N N 148.307 28.732 -9.778 4.092 1.447 1.424 H7A QPU 41 QPU HO2A HO2A H 0 0 N N N 147.414 28.038 -14.001 4.618 -1.832 2.016 HO2A QPU 42 QPU HO3A HO3A H 0 0 N N N 148.010 25.787 -14.006 5.915 -0.975 -2.340 HO3A QPU 43 QPU HO4A HO4A H 0 0 N N N 148.482 24.062 -11.135 6.766 -0.584 1.746 HO4A QPU 44 QPU HO6A HO6A H 0 0 N N N 150.801 29.435 -10.957 3.655 3.474 0.237 HO6A QPU 45 QPU H1B H1B H 0 1 N N N 145.414 34.196 -12.132 -2.595 -1.914 -1.216 H1B QPU 46 QPU H2B H2B H 0 1 N N N 147.278 32.975 -13.219 -0.419 -2.954 -0.698 H2B QPU 47 QPU H3B H3B H 0 1 N N N 145.417 30.548 -13.224 -0.322 -0.949 1.605 H3B QPU 48 QPU H4B H4B H 0 1 N N N 148.068 31.140 -11.749 1.400 -1.185 -0.907 H4B QPU 49 QPU H5B H5B H 0 1 N N N 145.190 30.734 -10.758 -0.641 0.929 -0.078 H5B QPU 50 QPU H6B H6B H 0 1 N N N 147.860 30.895 -9.403 1.062 0.593 -2.589 H6B QPU 51 QPU H6BA H6BA H 0 0 N N N 146.500 31.778 -8.631 -0.178 1.846 -2.342 H6BA QPU 52 QPU H6BB H6BB H 0 0 N N N 146.369 30.012 -8.931 1.288 1.835 -1.334 H6BB QPU 53 QPU HN4B HN4B H 0 0 N N N 146.732 28.783 -12.487 1.938 -0.092 1.541 HN4B QPU 54 QPU HO2B HO2B H 0 0 N N N 144.721 33.010 -14.380 -2.325 -3.685 0.545 HO2B QPU 55 QPU HO3B HO3B H 0 0 N N N 146.662 30.456 -15.020 0.711 -3.065 2.027 HO3B QPU 56 QPU H1C H1C H 0 1 N N N 139.550 35.415 -12.406 -7.092 1.926 -0.054 H1C QPU 57 QPU H1CA H1CA H 0 0 N N N 139.831 33.772 -13.093 -6.461 0.985 1.319 H1CA QPU 58 QPU H2C H2C H 0 1 N N N 141.920 36.028 -12.890 -5.945 0.421 -1.637 H2C QPU 59 QPU H3C H3C H 0 1 N N N 142.130 33.194 -14.075 -5.079 -1.100 0.866 H3C QPU 60 QPU H4C H4C H 0 1 N N N 143.471 34.561 -11.659 -3.445 0.493 -1.165 H4C QPU 61 QPU H5C H5C H 0 1 N N N 141.499 32.233 -11.871 -4.074 1.053 1.770 H5C QPU 62 QPU H6C H6C H 0 1 N N N 142.953 33.430 -9.531 -1.798 1.752 0.992 H6C QPU 63 QPU H6CA H6CA H 0 0 N N N 141.261 32.814 -9.297 -2.562 2.690 -0.314 H6CA QPU 64 QPU HO2C HO2C H 0 0 N N N 140.025 35.678 -14.630 -8.089 -0.250 -0.818 HO2C QPU 65 QPU HO3C HO3C H 0 0 N N N 143.341 34.704 -15.226 -5.453 -2.436 -1.083 HO3C QPU 66 QPU HO6C HO6C H 0 0 N N N 142.771 31.073 -10.704 -2.154 4.029 1.622 HO6C QPU 67 # 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 QPU C1A C2A SING N N 1 QPU C1A C7A SING N N 2 QPU C1A N4B SING N N 3 QPU C2A C3A SING N N 4 QPU C2A O2A SING N N 5 QPU C3A C4A SING N N 6 QPU C3A O3A SING N N 7 QPU C4A C5A SING N N 8 QPU C4A O4A SING N N 9 QPU C5A C6A SING N N 10 QPU C5A C7A SING N N 11 QPU C7A O6A SING N N 12 QPU C1B C2B SING N N 13 QPU C1B O5B SING N N 14 QPU C1B O4C SING N N 15 QPU C2B C3B SING N N 16 QPU C2B O2B SING N N 17 QPU C3B C4B SING N N 18 QPU C3B O3B SING N N 19 QPU C4B C5B SING N N 20 QPU C4B N4B SING N N 21 QPU C5B C6B SING N N 22 QPU C5B O5B SING N N 23 QPU C1C C2C SING N N 24 QPU C1C O5C SING N N 25 QPU C2C C3C SING N N 26 QPU C2C O2C SING N N 27 QPU C3C C4C SING N N 28 QPU C3C O3C SING N N 29 QPU C4C C5C SING N N 30 QPU C4C O4C SING N N 31 QPU C5C C6C SING N N 32 QPU C5C O5C SING N N 33 QPU C6C O6C SING N N 34 QPU C1A H1A SING N N 35 QPU C2A H2A SING N N 36 QPU C3A H3A SING N N 37 QPU C4A H4A SING N N 38 QPU C5A H5A SING N N 39 QPU C6A H6A SING N N 40 QPU C6A H6AA SING N N 41 QPU C6A H6AB SING N N 42 QPU C7A H7A SING N N 43 QPU O2A HO2A SING N N 44 QPU O3A HO3A SING N N 45 QPU O4A HO4A SING N N 46 QPU O6A HO6A SING N N 47 QPU C1B H1B SING N N 48 QPU C2B H2B SING N N 49 QPU C3B H3B SING N N 50 QPU C4B H4B SING N N 51 QPU C5B H5B SING N N 52 QPU C6B H6B SING N N 53 QPU C6B H6BA SING N N 54 QPU C6B H6BB SING N N 55 QPU N4B HN4B SING N N 56 QPU O2B HO2B SING N N 57 QPU O3B HO3B SING N N 58 QPU C1C H1C SING N N 59 QPU C1C H1CA SING N N 60 QPU C2C H2C SING N N 61 QPU C3C H3C SING N N 62 QPU C4C H4C SING N N 63 QPU C5C H5C SING N N 64 QPU C6C H6C SING N N 65 QPU C6C H6CA SING N N 66 QPU O2C HO2C SING N N 67 QPU O3C HO3C SING N N 68 QPU O6C HO6C SING N N 69 # 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 QPU SMILES ACDLabs 10.04 "O(C1C(OCC(O)C1O)CO)C3OC(C(NC2C(O)C(C)C(O)C(O)C2O)C(O)C3O)C" QPU SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3[C@H](O)[C@H](C)[C@@H](O)[C@H](O)[C@H]3O" QPU SMILES CACTVS 3.341 "C[CH]1O[CH](O[CH]2[CH](O)[CH](O)CO[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3[CH](O)[CH](C)[CH](O)[CH](O)[CH]3O" QPU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)N[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)CO)C)O" QPU SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(C1O)O)O)NC2C(OC(C(C2O)O)OC3C(OCC(C3O)O)CO)C)O" QPU InChI InChI 1.03 "InChI=1S/C19H35NO12/c1-5-11(23)10(15(27)16(28)12(5)24)20-9-6(2)31-19(17(29)14(9)26)32-18-8(3-21)30-4-7(22)13(18)25/h5-29H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10-,11+,12+,13+,14-,15-,16-,17+,18+,19+/m0/s1" QPU InChIKey InChI 1.03 NJMZSGBZXMLUCS-JMXNYNASSA-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 QPU "SYSTEMATIC NAME" ACDLabs 10.04 "1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol" QPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3S,4S,5R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyl-oxan-3-yl]amino]-6-methyl-cyclohexane-1,2,3,5-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QPU "Create component" 2008-05-01 RCSB QPU "Modify descriptor" 2011-06-04 RCSB #