data_0BD # _chem_comp.id 0BD _chem_comp.name "3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C21 H40 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _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 0BD _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 3FQQ _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 0BD C1 C1 C 0 1 N N R 32.917 7.120 8.420 1.229 1.081 -1.383 C1 DMU 1 0BD C2 C2 C 0 1 N N R 33.406 8.410 9.093 -0.048 1.514 -0.656 C2 DMU 2 0BD C3 C3 C 0 1 N N S 34.857 8.736 8.700 -0.612 0.319 0.118 C3 DMU 3 0BD C4 C4 C 0 1 N N R 34.948 8.747 7.157 0.456 -0.205 1.081 C4 DMU 4 0BD O5 O5 O 0 1 N N N 34.449 7.518 6.583 1.627 -0.561 0.344 O5 DMU 5 0BD C6 C6 C 0 1 N N R 33.084 7.247 6.892 2.226 0.528 -0.362 C6 DMU 6 0BD O7 O7 O 0 1 N N N 35.226 10.003 9.283 -1.763 0.729 0.859 O7 DMU 7 0BD O16 O16 O 0 1 N N N 32.742 5.991 6.299 3.397 0.070 -1.040 O16 DMU 8 0BD C18 C18 C 0 1 N N N 32.386 5.896 4.916 4.492 -0.230 -0.171 C18 DMU 9 0BD C19 C19 C 0 1 N N N 32.948 4.540 4.458 5.202 -1.493 -0.663 C19 DMU 10 0BD C22 C22 C 0 1 N N N 34.472 4.438 4.610 4.251 -2.687 -0.559 C22 DMU 11 0BD O49 O49 O 0 1 N N N 31.554 6.841 8.784 1.804 2.207 -2.050 O49 DMU 12 0BD O55 O55 O 0 1 N N N 33.366 8.248 10.504 -1.012 1.964 -1.610 O55 DMU 13 0BD C57 C57 C 0 1 N N N 36.384 8.920 6.680 -0.079 -1.437 1.815 C57 DMU 14 0BD O61 O61 O 0 1 N N N 36.279 9.493 5.378 0.871 -1.857 2.796 O61 DMU 15 0BD C10 C10 C 0 1 N N R 36.367 9.337 9.410 -2.993 0.597 0.142 C10 DMU 16 0BD C14 C14 C 0 1 N N N 35.191 5.316 3.569 4.910 -3.920 -1.179 C14 DMU 17 0BD C13 C13 C 0 1 N N N 34.884 2.966 4.443 3.936 -2.962 0.913 C13 DMU 18 0BD C C C 0 1 N N N 30.861 5.834 4.765 5.476 0.941 -0.168 C DMU 19 0BD C12 C12 C 0 1 N N N 30.144 6.766 3.767 4.809 2.167 0.459 C12 DMU 20 0BD C16 C16 C 0 1 N N N 28.809 6.101 3.424 4.530 1.895 1.938 C16 DMU 21 0BD C15 C15 C 0 1 N N N 30.877 7.128 2.467 5.738 3.375 0.329 C15 DMU 22 0BD O71 O71 O 0 1 N N N 37.588 10.048 8.796 -3.306 -0.788 -0.014 O71 0BD 23 0BD C17 C17 C 0 1 N N S 36.174 9.319 10.937 -4.115 1.288 0.923 C17 0BD 24 0BD C181 C181 C 0 0 N N S 37.709 11.457 9.406 -4.510 -1.035 -0.743 C181 0BD 25 0BD C191 C191 C 0 0 N N S 36.295 10.728 11.547 -5.439 1.090 0.179 C191 0BD 26 0BD C20 C20 C 0 1 N N S 37.673 11.411 10.945 -5.693 -0.410 0.001 C20 0BD 27 0BD H1 H1 H 0 1 N N N 33.524 6.271 8.768 0.988 0.308 -2.113 H1 DMU 28 0BD H2 H2 H 0 1 N N N 32.749 9.228 8.763 0.184 2.322 0.038 H2 DMU 29 0BD H3 H3 H 0 1 N N N 35.562 7.981 9.080 -0.890 -0.470 -0.582 H3 DMU 30 0BD H4 H4 H 0 1 N N N 34.332 9.597 6.828 0.704 0.570 1.806 H4 DMU 31 0BD H6 H6 H 0 1 N N N 32.443 8.057 6.514 2.497 1.313 0.343 H6 DMU 32 0BD H18 H18 H 0 1 N N N 32.767 6.755 4.344 4.118 -0.394 0.840 H18 DMU 33 0BD H19 H19 H 0 1 N N N 32.487 3.751 5.070 5.505 -1.358 -1.701 H19 DMU 34 0BD H19A H19A H 0 0 N N N 32.715 4.430 3.389 6.083 -1.676 -0.048 H19A DMU 35 0BD H22 H22 H 0 1 N N N 34.763 4.800 5.607 3.327 -2.462 -1.092 H22 DMU 36 0BD HO49 HO49 H 0 0 N N N 31.484 6.779 9.729 2.617 2.005 -2.533 HO49 DMU 37 0BD HO55 HO55 H 0 0 N N N 33.357 7.322 10.717 -0.718 2.717 -2.141 HO55 DMU 38 0BD H57 H57 H 0 1 N N N 36.946 9.581 7.356 -1.020 -1.188 2.304 H57 DMU 39 0BD H57A H57A H 0 0 N N N 36.928 7.964 6.664 -0.243 -2.243 1.100 H57A DMU 40 0BD HO61 HO61 H 0 0 N N N 36.256 10.440 5.449 0.598 -2.635 3.301 HO61 DMU 41 0BD H10 H10 H 0 1 N N N 36.561 8.378 8.908 -2.894 1.061 -0.839 H10 DMU 42 0BD H14 H14 H 0 1 N N N 35.362 6.318 3.989 4.201 -4.747 -1.185 H14 DMU 43 0BD H14A H14A H 0 0 N N N 36.156 4.858 3.307 5.213 -3.694 -2.202 H14A DMU 44 0BD H14B H14B H 0 0 N N N 34.568 5.399 2.666 5.787 -4.196 -0.593 H14B DMU 45 0BD H13 H13 H 0 1 N N N 34.982 2.731 3.373 3.466 -2.083 1.354 H13 DMU 46 0BD H13A H13A H 0 0 N N N 35.848 2.796 4.946 3.258 -3.812 0.986 H13A DMU 47 0BD H13B H13B H 0 0 N N N 34.117 2.318 4.891 4.860 -3.187 1.446 H13B DMU 48 0BD H H H 0 1 N N N 30.628 4.808 4.445 6.359 0.672 0.412 H DMU 49 0BD HA HA H 0 1 N N N 30.490 6.170 5.745 5.770 1.171 -1.192 HA DMU 50 0BD H12 H12 H 0 1 N N N 30.060 7.736 4.279 3.871 2.373 -0.056 H12 DMU 51 0BD H16 H16 H 0 1 N N N 28.231 5.941 4.346 5.468 1.689 2.453 H16 DMU 52 0BD H16A H16A H 0 0 N N N 28.240 6.751 2.742 4.054 2.768 2.385 H16A DMU 53 0BD H16B H16B H 0 0 N N N 28.996 5.133 2.937 3.868 1.034 2.031 H16B DMU 54 0BD H15 H15 H 0 1 N N N 30.149 7.215 1.647 5.938 3.569 -0.725 H15 DMU 55 0BD H15A H15A H 0 0 N N N 31.400 8.087 2.596 5.263 4.249 0.775 H15A DMU 56 0BD H15B H15B H 0 0 N N N 31.607 6.341 2.227 6.677 3.169 0.844 H15B DMU 57 0BD O8 O8 O 0 1 N N N 37.261 8.557 11.469 -3.832 2.684 1.031 O8 0BD 58 0BD H31 H31 H 0 1 N N N 35.178 8.912 11.168 -4.187 0.851 1.919 H31 0BD 59 0BD C21 C21 C 0 1 N N N 36.451 12.229 8.966 -4.728 -2.544 -0.873 C21 0BD 60 0BD H32 H32 H 0 1 N N N 38.655 11.914 9.079 -4.431 -0.592 -1.737 H32 0BD 61 0BD O9 O9 O 0 1 N N N 36.464 10.536 12.954 -5.367 1.718 -1.102 O9 0BD 62 0BD H33 H33 H 0 1 N N N 35.424 11.362 11.324 -6.251 1.532 0.757 H33 0BD 63 0BD O10 O10 O 0 1 N N N 37.677 12.783 11.347 -5.830 -1.027 1.283 O10 0BD 64 0BD H34 H34 H 0 1 N N N 38.517 10.810 11.314 -6.606 -0.559 -0.575 H34 0BD 65 0BD H35 H35 H 0 1 N N N 35.808 11.570 8.364 -5.690 -2.733 -1.350 H35 0BD 66 0BD O11 O11 O 0 1 N N N 36.836 13.363 8.184 -3.683 -3.110 -1.666 O11 0BD 67 0BD H36 H36 H 0 1 N N N 35.899 12.567 9.855 -4.719 -2.999 0.118 H36 0BD 68 0BD H37 H37 H 0 1 N N N 37.896 8.388 10.783 -3.003 2.883 1.488 H37 0BD 69 0BD H38 H38 H 0 1 N N N 36.501 9.606 13.145 -5.201 2.670 -1.064 H38 0BD 70 0BD H39 H39 H 0 1 N N N 37.678 12.836 12.296 -6.562 -0.679 1.810 H39 0BD 71 0BD H40 H40 H 0 1 N N N 36.921 14.123 8.748 -3.757 -4.066 -1.791 H40 0BD 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 0BD C1 C2 SING N N 1 0BD C1 C6 SING N N 2 0BD C1 O49 SING N N 3 0BD C2 C3 SING N N 4 0BD C2 O55 SING N N 5 0BD C3 C4 SING N N 6 0BD C3 O7 SING N N 7 0BD C4 O5 SING N N 8 0BD C4 C57 SING N N 9 0BD O5 C6 SING N N 10 0BD C6 O16 SING N N 11 0BD O7 C10 SING N N 12 0BD O16 C18 SING N N 13 0BD C18 C19 SING N N 14 0BD C18 C SING N N 15 0BD C19 C22 SING N N 16 0BD C22 C14 SING N N 17 0BD C22 C13 SING N N 18 0BD C57 O61 SING N N 19 0BD C C12 SING N N 20 0BD C12 C16 SING N N 21 0BD C12 C15 SING N N 22 0BD C10 O71 SING N N 23 0BD C10 C17 SING N N 24 0BD O71 C181 SING N N 25 0BD C17 C191 SING N N 26 0BD C181 C20 SING N N 27 0BD C20 C191 SING N N 28 0BD C1 H1 SING N N 29 0BD C2 H2 SING N N 30 0BD C3 H3 SING N N 31 0BD C4 H4 SING N N 32 0BD C6 H6 SING N N 33 0BD C18 H18 SING N N 34 0BD C19 H19 SING N N 35 0BD C19 H19A SING N N 36 0BD C22 H22 SING N N 37 0BD O49 HO49 SING N N 38 0BD O55 HO55 SING N N 39 0BD C57 H57 SING N N 40 0BD C57 H57A SING N N 41 0BD O61 HO61 SING N N 42 0BD C10 H10 SING N N 43 0BD C14 H14 SING N N 44 0BD C14 H14A SING N N 45 0BD C14 H14B SING N N 46 0BD C13 H13 SING N N 47 0BD C13 H13A SING N N 48 0BD C13 H13B SING N N 49 0BD C H SING N N 50 0BD C HA SING N N 51 0BD C12 H12 SING N N 52 0BD C16 H16 SING N N 53 0BD C16 H16A SING N N 54 0BD C16 H16B SING N N 55 0BD C15 H15 SING N N 56 0BD C15 H15A SING N N 57 0BD C15 H15B SING N N 58 0BD C17 O8 SING N N 59 0BD C17 H31 SING N N 60 0BD C181 C21 SING N N 61 0BD C181 H32 SING N N 62 0BD C191 O9 SING N N 63 0BD C191 H33 SING N N 64 0BD C20 O10 SING N N 65 0BD C20 H34 SING N N 66 0BD C21 H35 SING N N 67 0BD C21 O11 SING N N 68 0BD C21 H36 SING N N 69 0BD O8 H37 SING N N 70 0BD O9 H38 SING N N 71 0BD O10 H39 SING N N 72 0BD O11 H40 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 0BD SMILES_CANONICAL CACTVS 3.352 "CC(C)CC(CC(C)C)O[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" 0BD SMILES CACTVS 3.352 "CC(C)CC(CC(C)C)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" 0BD SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)CC(CC(C)C)O[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" 0BD SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)CC(CC(C)C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O" 0BD InChI InChI 1.03 "InChI=1S/C21H40O11/c1-9(2)5-11(6-10(3)4)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21/h9-28H,5-8H2,1-4H3/t12-,13+,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1" 0BD InChIKey InChI 1.03 RCXNRCWFTSDLDY-RDEKNSNJSA-N # _pdbx_chem_comp_identifier.comp_id 0BD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2R,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-(2,6-dimethylheptan-4-yloxy)-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 0BD "Create component" 2009-01-20 RCSB 0BD "Modify descriptor" 2011-06-04 RCSB 0BD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0BD _pdbx_chem_comp_synonyms.name "2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##