data_ZDM # _chem_comp.id ZDM _chem_comp.name "nonyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C21 H40 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms nonyl-beta-D-maltoside _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 468.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZDM _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 3QNQ _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 ZDM C1 C1 C 0 1 N N R 30.659 102.432 53.607 -0.228 -2.307 0.669 C1 ZDM 1 ZDM O1 O1 O 0 1 N N N 27.618 103.571 57.966 -4.543 0.300 1.340 O1 ZDM 2 ZDM C2 C2 C 0 1 N N R 30.256 102.047 54.962 -1.637 -2.166 0.086 C2 ZDM 3 ZDM O2 O2 O 0 1 N N N 29.660 104.906 60.714 -6.226 2.814 -0.728 O2 ZDM 4 ZDM C3 C3 C 0 1 N N S 28.868 102.287 55.079 -2.052 -0.692 0.134 C3 ZDM 5 ZDM O3 O3 O 0 1 N N N 28.644 100.933 59.003 -5.597 -1.936 -1.364 O3 ZDM 6 ZDM C4 C4 C 0 1 N N R 28.155 101.465 54.076 -1.022 0.145 -0.628 C4 ZDM 7 ZDM O4 O4 O 0 1 N N N 31.328 102.818 59.649 -7.236 0.366 -1.807 O4 ZDM 8 ZDM C5 C5 C 0 1 N N R 29.412 102.018 58.480 -5.727 -0.893 -0.396 C5 ZDM 9 ZDM O5 O5 O 0 1 N N N 28.629 101.618 52.667 0.271 -0.056 -0.055 O5 ZDM 10 ZDM C6 C6 C 0 1 N N R 30.013 101.518 52.593 0.732 -1.407 -0.114 C6 ZDM 11 ZDM O6 O6 O 0 1 N N N 27.450 106.324 58.518 -3.558 2.750 2.477 O6 ZDM 12 ZDM C7 C7 C 0 1 N N S 29.855 102.814 59.609 -5.991 0.437 -1.109 C7 ZDM 13 ZDM O7 O7 O 0 1 N N N 28.234 101.980 56.399 -3.337 -0.538 -0.474 O7 ZDM 14 ZDM C8 C8 C 0 1 N N S 29.323 104.110 59.552 -6.051 1.558 -0.068 C8 ZDM 15 ZDM C9 C9 C 0 1 N N R 27.870 104.061 59.302 -4.743 1.576 0.728 C9 ZDM 16 ZDM C10 C10 C 0 1 N N R 28.666 102.813 57.453 -4.431 -0.781 0.412 C10 ZDM 17 ZDM C11 C11 C 0 1 N N N 27.282 105.410 59.497 -4.819 2.655 1.810 C11 ZDM 18 ZDM O16 O16 O 0 1 N N N 30.474 101.813 51.281 2.039 -1.490 0.459 O16 ZDM 19 ZDM C18 C18 C 0 1 N N N 31.605 101.137 50.714 3.039 -0.774 -0.267 C18 ZDM 20 ZDM C19 C19 C 0 1 N N N 31.951 101.399 49.258 4.390 -0.932 0.434 C19 ZDM 21 ZDM C22 C22 C 0 1 N N N 33.438 101.500 48.856 5.461 -0.164 -0.343 C22 ZDM 22 ZDM C25 C25 C 0 1 N N N 33.885 101.062 47.427 6.812 -0.323 0.358 C25 ZDM 23 ZDM C28 C28 C 0 1 N N N 35.304 101.274 47.075 7.883 0.445 -0.419 C28 ZDM 24 ZDM C31 C31 C 0 1 N N N 35.984 100.390 46.144 9.233 0.286 0.282 C31 ZDM 25 ZDM C34 C34 C 0 1 N N N 36.540 100.952 44.880 10.305 1.054 -0.496 C34 ZDM 26 ZDM O49 O49 O 0 1 N N N 32.080 102.395 53.480 0.199 -3.667 0.564 O49 ZDM 27 ZDM O55 O55 O 0 1 N N N 31.047 102.822 55.915 -2.553 -2.946 0.856 O55 ZDM 28 ZDM C57 C57 C 0 1 N N N 26.733 101.820 54.139 -1.398 1.625 -0.534 C57 ZDM 29 ZDM O61 O61 O 0 1 N N N 25.983 101.253 53.106 -0.491 2.398 -1.324 O61 ZDM 30 ZDM C20 C20 C 0 1 N N N 36.952 99.801 43.944 11.655 0.895 0.205 C20 ZDM 31 ZDM C21 C21 C 0 1 N N N 38.124 100.256 43.055 12.726 1.663 -0.572 C21 ZDM 32 ZDM H1 H1 H 0 1 N N N 30.322 103.462 53.418 -0.235 -2.007 1.717 H1 ZDM 33 ZDM H2 H2 H 0 1 N N N 30.439 100.983 55.172 -1.641 -2.512 -0.948 H2 ZDM 34 ZDM HO2 HO2 H 0 1 N N N 29.278 105.771 60.627 -7.034 2.872 -1.255 HO2 ZDM 35 ZDM H3 H3 H 0 1 N N N 28.779 103.374 54.937 -2.098 -0.360 1.171 H3 ZDM 36 ZDM HO3 HO3 H 0 1 N N N 28.336 100.388 58.288 -5.428 -2.808 -0.983 HO3 ZDM 37 ZDM H4 H4 H 0 1 N N N 28.354 100.415 54.335 -1.008 -0.160 -1.675 H4 ZDM 38 ZDM HO4 HO4 H 0 1 N N N 31.624 103.338 60.387 -7.272 -0.329 -2.478 HO4 ZDM 39 ZDM H5 H5 H 0 1 N N N 30.285 101.635 57.932 -6.557 -1.119 0.273 H5 ZDM 40 ZDM H6 H6 H 0 1 N N N 30.299 100.481 52.825 0.770 -1.733 -1.154 H6 ZDM 41 ZDM H101 H101 H 0 0 N N N 27.028 107.138 58.768 -3.533 3.416 3.177 H101 ZDM 42 ZDM H7 H7 H 0 1 N N N 29.484 102.368 60.543 -5.188 0.637 -1.817 H7 ZDM 43 ZDM H8 H8 H 0 1 N N N 29.794 104.625 58.702 -6.888 1.383 0.609 H8 ZDM 44 ZDM H9 H9 H 0 1 N N N 27.396 103.371 60.016 -3.912 1.792 0.056 H9 ZDM 45 ZDM H10 H10 H 0 1 N N N 29.383 103.549 57.060 -4.260 -1.710 0.955 H10 ZDM 46 ZDM H11 H11 H 0 1 N N N 27.745 105.829 60.403 -5.593 2.392 2.532 H11 ZDM 47 ZDM H16 H16 H 0 1 N N N 26.197 105.268 59.614 -5.060 3.614 1.351 H16 ZDM 48 ZDM H18 H18 H 0 1 N N N 32.481 101.442 51.305 3.107 -1.170 -1.280 H18 ZDM 49 ZDM H18A H18A H 0 0 N N N 31.401 100.059 50.799 2.772 0.283 -0.306 H18A ZDM 50 ZDM H19 H19 H 0 1 N N N 31.527 100.564 48.681 4.322 -0.536 1.447 H19 ZDM 51 ZDM H19A H19A H 0 0 N N N 31.490 102.363 48.996 4.656 -1.988 0.474 H19A ZDM 52 ZDM H22 H22 H 0 1 N N N 33.710 102.562 48.950 5.529 -0.561 -1.356 H22 ZDM 53 ZDM H20 H20 H 0 1 N N N 33.990 100.859 49.560 5.194 0.892 -0.383 H20 ZDM 54 ZDM H25 H25 H 0 1 N N N 33.690 99.983 47.345 6.744 0.073 1.371 H25 ZDM 55 ZDM H221 H221 H 0 0 N N N 33.285 101.641 46.710 7.078 -1.379 0.398 H221 ZDM 56 ZDM H28 H28 H 0 1 N N N 35.355 102.277 46.627 7.950 0.049 -1.433 H28 ZDM 57 ZDM H28A H28A H 0 0 N N N 35.861 101.199 48.020 7.616 1.501 -0.459 H28A ZDM 58 ZDM H31 H31 H 0 1 N N N 36.835 99.959 46.692 9.166 0.682 1.295 H31 ZDM 59 ZDM H26 H26 H 0 1 N N N 35.248 99.629 45.847 9.500 -0.770 0.322 H26 ZDM 60 ZDM H34 H34 H 0 1 N N N 35.776 101.570 44.386 10.372 0.658 -1.509 H34 ZDM 61 ZDM H34A H34A H 0 0 N N N 37.420 101.571 45.110 10.038 2.110 -0.535 H34A ZDM 62 ZDM HO49 HO49 H 0 0 N N N 32.326 102.647 52.598 1.085 -3.829 0.915 HO49 ZDM 63 ZDM HO55 HO55 H 0 0 N N N 30.798 102.585 56.801 -2.346 -3.891 0.876 HO55 ZDM 64 ZDM H57 H57 H 0 1 N N N 26.329 101.461 55.097 -2.413 1.767 -0.904 H57 ZDM 65 ZDM H57A H57A H 0 0 N N N 26.646 102.914 54.069 -1.341 1.949 0.505 H57A ZDM 66 ZDM HO61 HO61 H 0 0 N N N 25.074 101.514 53.194 -0.670 3.348 -1.312 HO61 ZDM 67 ZDM H341 H341 H 0 0 N N N 37.263 98.934 44.545 11.588 1.291 1.219 H341 ZDM 68 ZDM H35 H35 H 0 1 N N N 36.098 99.521 43.310 11.922 -0.161 0.245 H35 ZDM 69 ZDM H36 H36 H 0 1 N N N 37.813 101.123 42.454 12.794 1.267 -1.585 H36 ZDM 70 ZDM H37 H37 H 0 1 N N N 38.978 100.536 43.689 12.460 2.719 -0.612 H37 ZDM 71 ZDM H38 H38 H 0 1 N N N 38.418 99.434 42.386 13.689 1.550 -0.073 H38 ZDM 72 # # 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 ZDM C1 C2 SING N N 1 ZDM O1 C9 SING N N 2 ZDM C2 C3 SING N N 3 ZDM C2 O55 SING N N 4 ZDM C3 O7 SING N N 5 ZDM C4 C3 SING N N 6 ZDM C4 C57 SING N N 7 ZDM C5 O3 SING N N 8 ZDM C5 C7 SING N N 9 ZDM O5 C4 SING N N 10 ZDM C6 C1 SING N N 11 ZDM C6 O5 SING N N 12 ZDM O6 C11 SING N N 13 ZDM C7 O4 SING N N 14 ZDM O7 C10 SING N N 15 ZDM C8 O2 SING N N 16 ZDM C8 C7 SING N N 17 ZDM C9 C8 SING N N 18 ZDM C9 C11 SING N N 19 ZDM C10 O1 SING N N 20 ZDM C10 C5 SING N N 21 ZDM O16 C6 SING N N 22 ZDM C18 O16 SING N N 23 ZDM C19 C18 SING N N 24 ZDM C22 C19 SING N N 25 ZDM C25 C22 SING N N 26 ZDM C28 C25 SING N N 27 ZDM C31 C28 SING N N 28 ZDM C34 C31 SING N N 29 ZDM C34 C20 SING N N 30 ZDM O49 C1 SING N N 31 ZDM O61 C57 SING N N 32 ZDM C20 C21 SING N N 33 ZDM C21 H38 SING N N 34 ZDM C1 H1 SING N N 35 ZDM C2 H2 SING N N 36 ZDM O2 HO2 SING N N 37 ZDM C3 H3 SING N N 38 ZDM O3 HO3 SING N N 39 ZDM C4 H4 SING N N 40 ZDM O4 HO4 SING N N 41 ZDM C5 H5 SING N N 42 ZDM C6 H6 SING N N 43 ZDM O6 H101 SING N N 44 ZDM C7 H7 SING N N 45 ZDM C8 H8 SING N N 46 ZDM C9 H9 SING N N 47 ZDM C10 H10 SING N N 48 ZDM C11 H11 SING N N 49 ZDM C11 H16 SING N N 50 ZDM C18 H18 SING N N 51 ZDM C18 H18A SING N N 52 ZDM C19 H19 SING N N 53 ZDM C19 H19A SING N N 54 ZDM C22 H22 SING N N 55 ZDM C22 H20 SING N N 56 ZDM C25 H25 SING N N 57 ZDM C25 H221 SING N N 58 ZDM C28 H28 SING N N 59 ZDM C28 H28A SING N N 60 ZDM C31 H31 SING N N 61 ZDM C31 H26 SING N N 62 ZDM C34 H34 SING N N 63 ZDM C34 H34A SING N N 64 ZDM O49 HO49 SING N N 65 ZDM O55 HO55 SING N N 66 ZDM C57 H57 SING N N 67 ZDM C57 H57A SING N N 68 ZDM O61 HO61 SING N N 69 ZDM C20 H341 SING N N 70 ZDM C20 H35 SING N N 71 ZDM C21 H36 SING N N 72 ZDM C21 H37 SING N N 73 # # 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 ZDM SMILES ACDLabs 12.01 "O(CCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO" ZDM SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" ZDM SMILES CACTVS 3.370 "CCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" ZDM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O" ZDM SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O" ZDM InChI InChI 1.03 "InChI=1S/C21H40O11/c1-2-3-4-5-6-7-8-9-29-20-18(28)16(26)19(13(11-23)31-20)32-21-17(27)15(25)14(24)12(10-22)30-21/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1" ZDM InChIKey InChI 1.03 KCCBGPCYGBPHBR-ZESVGKPKSA-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 ZDM "SYSTEMATIC NAME" ACDLabs 12.01 "nonyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" ZDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonoxy-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 ZDM "Create component" 2011-03-03 RCSB ZDM "Modify descriptor" 2011-06-04 RCSB ZDM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZDM _pdbx_chem_comp_synonyms.name nonyl-beta-D-maltoside _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##