data_10M # _chem_comp.id 10M _chem_comp.name "decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C22 H42 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-07 _chem_comp.pdbx_modified_date 2021-03-03 _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 498.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10M _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 3C5T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 10M O10 O10 O 0 1 N N N -29.774 32.962 2.787 -0.732 3.924 -0.261 O10 10M 1 10M C22 C22 C 0 1 N N R -30.883 32.087 2.672 -1.053 2.557 -0.530 C22 10M 2 10M C21 C21 C 0 1 N N R -32.158 32.771 3.143 -2.388 2.205 0.134 C21 10M 3 10M O9 O9 O 0 1 N N N -32.481 33.762 2.172 -3.431 2.993 -0.442 O9 10M 4 10M C14 C14 C 0 1 N N S -33.318 31.791 3.265 -2.682 0.719 -0.095 C14 10M 5 10M O3 O3 O 0 1 N N N -34.366 32.433 3.980 -3.889 0.362 0.582 O3 10M 6 10M C15 C15 C 0 1 N N R -35.679 32.450 3.387 -5.076 0.619 -0.172 C15 10M 7 10M C20 C20 C 0 1 N N R -36.520 33.589 3.967 -6.298 0.498 0.743 C20 10M 8 10M O8 O8 O 0 1 N N N -35.987 34.865 3.587 -6.167 1.407 1.838 O8 10M 9 10M C19 C19 C 0 1 N N S -36.584 33.473 5.497 -6.387 -0.936 1.275 C19 10M 10 10M O7 O7 O 0 1 N N N -37.494 34.474 5.974 -7.565 -1.078 2.071 O7 10M 11 10M C18 C18 C 0 1 N N S -36.980 32.069 6.016 -6.448 -1.905 0.091 C18 10M 12 10M O6 O6 O 0 1 N N N -36.414 31.800 7.323 -6.458 -3.250 0.575 O6 10M 13 10M C16 C16 C 0 1 N N R -36.581 30.902 5.087 -5.220 -1.691 -0.799 C16 10M 14 10M C17 C17 C 0 1 N N N -37.638 29.793 5.155 -5.305 -2.614 -2.016 C17 10M 15 10M O5 O5 O 0 1 N N N -37.429 29.013 6.349 -4.106 -2.499 -2.784 O5 10M 16 10M O4 O4 O 0 1 N N N -36.413 31.258 3.695 -5.181 -0.330 -1.234 O4 10M 17 10M C12 C12 C 0 1 N N R -32.881 30.544 4.044 -1.522 -0.114 0.455 C12 10M 18 10M C13 C13 C 0 1 N N N -33.948 29.468 3.992 -1.781 -1.596 0.177 C13 10M 19 10M O2 O2 O 0 1 N N N -33.594 28.420 4.880 -0.746 -2.381 0.774 O2 10M 20 10M O1 O1 O 0 1 N N N -31.685 29.988 3.482 -0.306 0.285 -0.182 O1 10M 21 10M C11 C11 C 0 1 N N S -30.568 30.874 3.518 0.045 1.653 0.037 C11 10M 22 10M S S S 0 1 N N N -29.122 30.098 2.874 1.616 2.015 -0.794 S 10M 23 10M C10 C10 C 0 1 N N N -28.446 29.015 4.110 2.801 0.975 0.102 C10 10M 24 10M C9 C9 C 0 1 N N N -28.162 29.760 5.416 4.199 1.169 -0.489 C9 10M 25 10M C8 C8 C 0 1 N N N -26.686 30.070 5.633 5.199 0.292 0.268 C8 10M 26 10M C7 C7 C 0 1 N N N -26.081 29.339 6.836 6.596 0.485 -0.323 C7 10M 27 10M C6 C6 C 0 1 N N N -25.177 30.222 7.705 7.596 -0.392 0.433 C6 10M 28 10M C5 C5 C 0 1 N N N -23.809 29.593 8.043 8.994 -0.198 -0.158 C5 10M 29 10M C4 C4 C 0 1 N N N -23.831 28.080 8.308 9.994 -1.075 0.599 C4 10M 30 10M C3 C3 C 0 1 N N N -22.419 27.482 8.409 11.391 -0.882 0.008 C3 10M 31 10M C2 C2 C 0 1 N N N -22.490 25.970 8.675 12.391 -1.759 0.764 C2 10M 32 10M C1 C1 C 0 1 N N N -21.276 25.181 8.208 13.789 -1.565 0.173 C1 10M 33 10M HO10 HO10 H 0 0 N N N -29.433 33.158 1.922 0.103 4.216 -0.652 HO10 10M 34 10M H22 H22 H 0 1 N N N -31.051 31.795 1.625 -1.130 2.406 -1.607 H22 10M 35 10M H21 H21 H 0 1 N N N -31.994 33.206 4.140 -2.327 2.405 1.204 H21 10M 36 10M HO9 HO9 H 0 1 N N N -32.553 34.609 2.595 -3.305 3.947 -0.340 HO9 10M 37 10M H14 H14 H 0 1 N N N -33.651 31.487 2.262 -2.794 0.530 -1.162 H14 10M 38 10M H15 H15 H 0 1 N N N -35.517 32.557 2.304 -5.031 1.626 -0.587 H15 10M 39 10M H20 H20 H 0 1 N N N -37.538 33.508 3.559 -7.200 0.735 0.179 H20 10M 40 10M HO8 HO8 H 0 1 N N N -35.869 35.403 4.361 -6.100 2.334 1.573 HO8 10M 41 10M H19 H19 H 0 1 N N N -35.569 33.633 5.890 -5.508 -1.155 1.882 H19 10M 42 10M HO7 HO7 H 0 1 N N N -37.695 34.310 6.888 -7.596 -0.488 2.836 HO7 10M 43 10M H18 H18 H 0 1 N N N -38.078 32.111 6.059 -7.354 -1.719 -0.486 H18 10M 44 10M HO6 HO6 H 0 1 N N N -35.468 31.741 7.253 -7.208 -3.455 1.150 HO6 10M 45 10M H16 H16 H 0 1 N N N -35.600 30.573 5.460 -4.317 -1.918 -0.232 H16 10M 46 10M H17 H17 H 0 1 N N N -38.642 30.242 5.179 -5.425 -3.645 -1.682 H17 10M 47 10M H17A H17A H 0 0 N N N -37.552 29.145 4.270 -6.159 -2.329 -2.630 H17A 10M 48 10M HO5 HO5 H 0 1 N N N -37.383 28.092 6.122 -4.089 -3.058 -3.573 HO5 10M 49 10M H12 H12 H 0 1 N N N -32.709 30.861 5.083 -1.438 0.045 1.531 H12 10M 50 10M H13 H13 H 0 1 N N N -34.917 29.894 4.292 -2.744 -1.882 0.600 H13 10M 51 10M H13A H13A H 0 0 N N N -34.028 29.075 2.968 -1.791 -1.767 -0.900 H13A 10M 52 10M HO2 HO2 H 0 1 N N N -33.515 27.607 4.395 -0.846 -3.333 0.637 HO2 10M 53 10M H11 H11 H 0 1 N N N -30.379 31.159 4.564 0.149 1.835 1.107 H11 10M 54 10M H10 H10 H 0 1 N N N -29.170 28.211 4.311 2.809 1.258 1.155 H10 10M 55 10M H10A H10A H 0 0 N N N -27.497 28.608 3.731 2.509 -0.071 0.010 H10A 10M 56 10M H9 H9 H 0 1 N N N -28.712 30.712 5.393 4.191 0.885 -1.541 H9 10M 57 10M H9A H9A H 0 1 N N N -28.481 29.105 6.240 4.491 2.215 -0.396 H9A 10M 58 10M H8 H8 H 0 1 N N N -26.135 29.763 4.732 5.207 0.575 1.321 H8 10M 59 10M H8A H8A H 0 1 N N N -26.604 31.149 5.831 4.907 -0.754 0.176 H8A 10M 60 10M H7 H7 H 0 1 N N N -26.907 28.974 7.464 6.588 0.202 -1.376 H7 10M 61 10M H7A H7A H 0 1 N N N -25.454 28.527 6.439 6.888 1.531 -0.231 H7A 10M 62 10M H6 H6 H 0 1 N N N -24.992 31.158 7.158 7.604 -0.108 1.486 H6 10M 63 10M H6A H6A H 0 1 N N N -25.702 30.371 8.660 7.304 -1.438 0.341 H6A 10M 64 10M H5 H5 H 0 1 N N N -23.141 29.771 7.187 8.986 -0.482 -1.210 H5 10M 65 10M H5A H5A H 0 1 N N N -23.476 30.065 8.979 9.286 0.848 -0.065 H5A 10M 66 10M H4 H4 H 0 1 N N N -24.355 27.900 9.258 10.002 -0.792 1.651 H4 10M 67 10M H4A H4A H 0 1 N N N -24.342 27.597 7.462 9.702 -2.121 0.507 H4A 10M 68 10M H3 H3 H 0 1 N N N -21.886 27.656 7.463 11.383 -1.165 -1.045 H3 10M 69 10M H3A H3A H 0 1 N N N -21.887 27.965 9.242 11.683 0.165 0.100 H3A 10M 70 10M H2 H2 H 0 1 N N N -22.586 25.825 9.761 12.399 -1.475 1.817 H2 10M 71 10M H2A H2A H 0 1 N N N -23.348 25.592 8.100 12.099 -2.805 0.672 H2A 10M 72 10M H1 H1 H 0 1 N N N -21.355 24.991 7.128 13.781 -1.848 -0.879 H1 10M 73 10M H1A H1A H 0 1 N N N -20.363 25.759 8.412 14.081 -0.519 0.265 H1A 10M 74 10M H1B H1B H 0 1 N N N -21.232 24.223 8.747 14.501 -2.190 0.712 H1B 10M 75 # # 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 10M O10 C22 SING N N 1 10M C22 C21 SING N N 2 10M C22 C11 SING N N 3 10M C21 O9 SING N N 4 10M C21 C14 SING N N 5 10M C14 O3 SING N N 6 10M C14 C12 SING N N 7 10M O3 C15 SING N N 8 10M C15 C20 SING N N 9 10M C15 O4 SING N N 10 10M C20 O8 SING N N 11 10M C20 C19 SING N N 12 10M C19 O7 SING N N 13 10M C19 C18 SING N N 14 10M C18 O6 SING N N 15 10M C18 C16 SING N N 16 10M C16 C17 SING N N 17 10M C16 O4 SING N N 18 10M C17 O5 SING N N 19 10M C12 C13 SING N N 20 10M C12 O1 SING N N 21 10M C13 O2 SING N N 22 10M O1 C11 SING N N 23 10M C11 S SING N N 24 10M S C10 SING N N 25 10M C10 C9 SING N N 26 10M C9 C8 SING N N 27 10M C8 C7 SING N N 28 10M C7 C6 SING N N 29 10M C6 C5 SING N N 30 10M C5 C4 SING N N 31 10M C4 C3 SING N N 32 10M C3 C2 SING N N 33 10M C2 C1 SING N N 34 10M O10 HO10 SING N N 35 10M C22 H22 SING N N 36 10M C21 H21 SING N N 37 10M O9 HO9 SING N N 38 10M C14 H14 SING N N 39 10M C15 H15 SING N N 40 10M C20 H20 SING N N 41 10M O8 HO8 SING N N 42 10M C19 H19 SING N N 43 10M O7 HO7 SING N N 44 10M C18 H18 SING N N 45 10M O6 HO6 SING N N 46 10M C16 H16 SING N N 47 10M C17 H17 SING N N 48 10M C17 H17A SING N N 49 10M O5 HO5 SING N N 50 10M C12 H12 SING N N 51 10M C13 H13 SING N N 52 10M C13 H13A SING N N 53 10M O2 HO2 SING N N 54 10M C11 H11 SING N N 55 10M C10 H10 SING N N 56 10M C10 H10A SING N N 57 10M C9 H9 SING N N 58 10M C9 H9A SING N N 59 10M C8 H8 SING N N 60 10M C8 H8A SING N N 61 10M C7 H7 SING N N 62 10M C7 H7A SING N N 63 10M C6 H6 SING N N 64 10M C6 H6A SING N N 65 10M C5 H5 SING N N 66 10M C5 H5A SING N N 67 10M C4 H4 SING N N 68 10M C4 H4A SING N N 69 10M C3 H3 SING N N 70 10M C3 H3A SING N N 71 10M C2 H2 SING N N 72 10M C2 H2A SING N N 73 10M C1 H1 SING N N 74 10M C1 H1A SING N N 75 10M C1 H1B SING N N 76 # # 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 10M SMILES ACDLabs 10.04 "S(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO" 10M SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCS[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" 10M SMILES CACTVS 3.341 "CCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" 10M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCS[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" 10M SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O" 10M InChI InChI 1.03 "InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1" 10M InChIKey InChI 1.03 YZNNXXWNKQOETJ-HYLFJBCQSA-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 10M "SYSTEMATIC NAME" ACDLabs 10.04 "decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside" 10M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-decylsulfanyl-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 10M "Create component" 2008-02-07 PDBJ 10M "Modify descriptor" 2011-06-04 RCSB 10M "Modify synonyms" 2021-03-03 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 10M "(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol" PDB ? 2 10M n-Decyl-beta-D-thiomaltoside PDB ? ##