data_L6T # _chem_comp.id L6T _chem_comp.name "alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside" _chem_comp.type saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C24 H46 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-23 _chem_comp.pdbx_modified_date 2018-12-21 _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 510.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 L6T C1 C1 C 0 1 N N R ? ? ? 3.837 -0.783 1.100 C1 L6T 1 L6T C2 C2 C 0 1 N N R ? ? ? 4.963 -1.820 1.066 C2 L6T 2 L6T C3 C3 C 0 1 N N S ? ? ? 4.802 -2.695 -0.181 C3 L6T 3 L6T C4 C4 C 0 1 N N S ? ? ? 3.414 -3.343 -0.161 C4 L6T 4 L6T C5 C5 C 0 1 N N R ? ? ? 2.349 -2.247 -0.079 C5 L6T 5 L6T C6 C6 C 0 1 N N N ? ? ? 0.962 -2.888 0.002 C6 L6T 6 L6T CAA C7 C 0 1 N N R ? ? ? 3.078 1.209 0.003 CAA L6T 7 L6T CAO C8 C 0 1 N N R ? ? ? 4.878 2.580 0.797 CAO L6T 8 L6T CAP C9 C 0 1 N N N ? ? ? 5.276 3.518 1.938 CAP L6T 9 L6T CAR C10 C 0 1 N N S ? ? ? 4.955 3.333 -0.534 CAR L6T 10 L6T CAT C11 C 0 1 N N S ? ? ? 4.498 2.406 -1.664 CAT L6T 11 L6T CAV C12 C 0 1 N N R ? ? ? 3.082 1.907 -1.359 CAV L6T 12 L6T CAX C13 C 0 1 N N N ? ? ? -1.377 -2.363 0.030 CAX L6T 13 L6T CAY C14 C 0 1 N N N ? ? ? -2.358 -1.190 -0.022 CAY L6T 14 L6T CAZ C15 C 0 1 N N N ? ? ? -3.791 -1.720 0.053 CAZ L6T 15 L6T CBA C16 C 0 1 N N N ? ? ? -4.772 -0.547 0.001 CBA L6T 16 L6T CBB C17 C 0 1 N N N ? ? ? -6.205 -1.077 0.076 CBB L6T 17 L6T CBC C18 C 0 1 N N N ? ? ? -7.186 0.096 0.024 CBC L6T 18 L6T CBD C19 C 0 1 N N N ? ? ? -8.619 -0.434 0.099 CBD L6T 19 L6T CBE C20 C 0 1 N N N ? ? ? -9.600 0.739 0.047 CBE L6T 20 L6T CBF C21 C 0 1 N N N ? ? ? -11.033 0.209 0.122 CBF L6T 21 L6T CBG C22 C 0 1 N N N ? ? ? -12.014 1.382 0.070 CBG L6T 22 L6T CBH C23 C 0 1 N N N ? ? ? -13.448 0.852 0.144 CBH L6T 23 L6T CBI C24 C 0 1 N N N ? ? ? -14.429 2.025 0.092 CBI L6T 24 L6T O1 O1 O 0 1 N N N ? ? ? 3.939 0.069 -0.043 O1 L6T 25 L6T O2 O2 O 0 1 N N N ? ? ? 6.226 -1.153 1.023 O2 L6T 26 L6T O3 O3 O 0 1 N N N ? ? ? 5.805 -3.713 -0.183 O3 L6T 27 L6T O4 O4 O 0 1 N N N ? ? ? 3.226 -4.106 -1.355 O4 L6T 28 L6T O5 O5 O 0 1 N N N ? ? ? 2.574 -1.451 1.086 O5 L6T 29 L6T O6 O6 O 0 1 N N N ? ? ? -0.038 -1.868 -0.040 O6 L6T 30 L6T OAN O7 O 0 1 N N N ? ? ? 3.542 2.117 1.004 OAN L6T 31 L6T OAQ O8 O 0 1 N N N ? ? ? 5.316 2.785 3.165 OAQ L6T 32 L6T OAS O9 O 0 1 N N N ? ? ? 6.302 3.749 -0.770 OAS L6T 33 L6T OAU O10 O 0 1 N N N ? ? ? 4.497 3.123 -2.900 OAU L6T 34 L6T OAW O11 O 0 1 N N N ? ? ? 2.673 0.984 -2.370 OAW L6T 35 L6T H1 H1 H 0 1 N N N ? ? ? 3.922 -0.185 2.008 H1 L6T 36 L6T H21 H2 H 0 1 N N N ? ? ? 4.910 -2.444 1.958 H21 L6T 37 L6T H31 H3 H 0 1 N N N ? ? ? 4.905 -2.079 -1.074 H31 L6T 38 L6T H41 H4 H 0 1 N N N ? ? ? 3.330 -3.998 0.706 H41 L6T 39 L6T H5 H5 H 0 1 N N N ? ? ? 2.407 -1.617 -0.967 H5 L6T 40 L6T H62 H6 H 0 1 N N N ? ? ? 0.825 -3.566 -0.841 H62 L6T 41 L6T H61 H7 H 0 1 N N N ? ? ? 0.873 -3.446 0.934 H61 L6T 42 L6T HAA H8 H 0 1 N N N ? ? ? 2.064 0.889 0.245 HAA L6T 43 L6T HAO H9 H 0 1 N N N ? ? ? 5.558 1.728 0.772 HAO L6T 44 L6T HAP H10 H 0 1 N N N ? ? ? 6.260 3.940 1.735 HAP L6T 45 L6T H63 H11 H 0 1 N N N ? ? ? 4.545 4.322 2.019 H63 L6T 46 L6T HAR H12 H 0 1 N N N ? ? ? 4.306 4.208 -0.495 HAR L6T 47 L6T HAT H13 H 0 1 N N N ? ? ? 5.176 1.556 -1.735 HAT L6T 48 L6T HAV H14 H 0 1 N N N ? ? ? 2.395 2.753 -1.337 HAV L6T 49 L6T HAX H15 H 0 1 N N N ? ? ? -1.514 -2.910 0.963 HAX L6T 50 L6T H64 H16 H 0 1 N N N ? ? ? -1.562 -3.029 -0.812 H64 L6T 51 L6T H65 H17 H 0 1 N N N ? ? ? -2.172 -0.524 0.821 H65 L6T 52 L6T HAY H18 H 0 1 N N N ? ? ? -2.221 -0.643 -0.954 HAY L6T 53 L6T H66 H19 H 0 1 N N N ? ? ? -3.976 -2.386 -0.789 H66 L6T 54 L6T HAZ H20 H 0 1 N N N ? ? ? -3.928 -2.267 0.986 HAZ L6T 55 L6T H67 H21 H 0 1 N N N ? ? ? -4.586 0.119 0.844 H67 L6T 56 L6T HBA H22 H 0 1 N N N ? ? ? -4.635 0.000 -0.932 HBA L6T 57 L6T H68 H23 H 0 1 N N N ? ? ? -6.391 -1.743 -0.767 H68 L6T 58 L6T HBB H24 H 0 1 N N N ? ? ? -6.342 -1.624 1.009 HBB L6T 59 L6T HBC H25 H 0 1 N N N ? ? ? -7.001 0.762 0.867 HBC L6T 60 L6T H69 H26 H 0 1 N N N ? ? ? -7.049 0.643 -0.909 H69 L6T 61 L6T H7A H27 H 0 1 N N N ? ? ? -8.805 -1.100 -0.744 H7A L6T 62 L6T HBD H28 H 0 1 N N N ? ? ? -8.756 -0.981 1.031 HBD L6T 63 L6T HBE H29 H 0 1 N N N ? ? ? -9.415 1.405 0.889 HBE L6T 64 L6T H7B H30 H 0 1 N N N ? ? ? -9.463 1.286 -0.886 H7B L6T 65 L6T H7C H31 H 0 1 N N N ? ? ? -11.219 -0.457 -0.721 H7C L6T 66 L6T HBF H32 H 0 1 N N N ? ? ? -11.170 -0.338 1.054 HBF L6T 67 L6T H7D H33 H 0 1 N N N ? ? ? -11.829 2.049 0.912 H7D L6T 68 L6T HBG H34 H 0 1 N N N ? ? ? -11.877 1.929 -0.863 HBG L6T 69 L6T HBH H35 H 0 1 N N N ? ? ? -13.633 0.186 -0.698 HBH L6T 70 L6T H7E H36 H 0 1 N N N ? ? ? -13.585 0.305 1.077 H7E L6T 71 L6T H7G H37 H 0 1 N N N ? ? ? -14.243 2.692 0.935 H7G L6T 72 L6T HBI H38 H 0 1 N N N ? ? ? -14.292 2.572 -0.840 HBI L6T 73 L6T H7F H39 H 0 1 N N N ? ? ? -15.450 1.648 0.146 H7F L6T 74 L6T H22 H40 H 0 1 N N N ? ? ? 6.392 -0.577 1.782 H22 L6T 75 L6T H32 H41 H 0 1 N N N ? ? ? 6.710 -3.373 -0.189 H32 L6T 76 L6T H42 H42 H 0 1 N N N ? ? ? 3.871 -4.817 -1.473 H42 L6T 77 L6T HAQ H43 H 0 1 N N N ? ? ? 5.561 3.318 3.933 HAQ L6T 78 L6T HAS H44 H 0 1 N N N ? ? ? 6.424 4.233 -1.598 HAS L6T 79 L6T HAU H45 H 0 1 N N N ? ? ? 4.217 2.596 -3.661 HAU L6T 80 L6T HAW H46 H 0 1 N N N ? ? ? 1.784 0.627 -2.240 HAW L6T 81 # # 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 L6T OAU CAT SING N N 1 L6T OAS CAR SING N N 2 L6T CAT CAR SING N N 3 L6T CAT CAV SING N N 4 L6T CAR CAO SING N N 5 L6T CAV OAW SING N N 6 L6T CAV CAA SING N N 7 L6T CAO CAP SING N N 8 L6T CAO OAN SING N N 9 L6T CAP OAQ SING N N 10 L6T OAN CAA SING N N 11 L6T CAA O1 SING N N 12 L6T O1 C1 SING N N 13 L6T O2 C2 SING N N 14 L6T C3 O3 SING N N 15 L6T C3 C2 SING N N 16 L6T C3 C4 SING N N 17 L6T C2 C1 SING N N 18 L6T C1 O5 SING N N 19 L6T O4 C4 SING N N 20 L6T C5 C4 SING N N 21 L6T C5 O5 SING N N 22 L6T C5 C6 SING N N 23 L6T C6 O6 SING N N 24 L6T O6 CAX SING N N 25 L6T CAX CAY SING N N 26 L6T CAY CAZ SING N N 27 L6T CAZ CBA SING N N 28 L6T CBA CBB SING N N 29 L6T CBB CBC SING N N 30 L6T CBC CBD SING N N 31 L6T CBD CBE SING N N 32 L6T CBE CBF SING N N 33 L6T CBF CBG SING N N 34 L6T CBG CBH SING N N 35 L6T CBH CBI SING N N 36 L6T C1 H1 SING N N 37 L6T C2 H21 SING N N 38 L6T C3 H31 SING N N 39 L6T C4 H41 SING N N 40 L6T C5 H5 SING N N 41 L6T C6 H62 SING N N 42 L6T C6 H61 SING N N 43 L6T CAA HAA SING N N 44 L6T CAO HAO SING N N 45 L6T CAP HAP SING N N 46 L6T CAP H63 SING N N 47 L6T CAR HAR SING N N 48 L6T CAT HAT SING N N 49 L6T CAV HAV SING N N 50 L6T CAX HAX SING N N 51 L6T CAX H64 SING N N 52 L6T CAY H65 SING N N 53 L6T CAY HAY SING N N 54 L6T CAZ H66 SING N N 55 L6T CAZ HAZ SING N N 56 L6T CBA H67 SING N N 57 L6T CBA HBA SING N N 58 L6T CBB H68 SING N N 59 L6T CBB HBB SING N N 60 L6T CBC HBC SING N N 61 L6T CBC H69 SING N N 62 L6T CBD H7A SING N N 63 L6T CBD HBD SING N N 64 L6T CBE HBE SING N N 65 L6T CBE H7B SING N N 66 L6T CBF H7C SING N N 67 L6T CBF HBF SING N N 68 L6T CBG H7D SING N N 69 L6T CBG HBG SING N N 70 L6T CBH HBH SING N N 71 L6T CBH H7E SING N N 72 L6T CBI H7G SING N N 73 L6T CBI HBI SING N N 74 L6T CBI H7F SING N N 75 L6T O2 H22 SING N N 76 L6T O3 H32 SING N N 77 L6T O4 H42 SING N N 78 L6T OAQ HAQ SING N N 79 L6T OAS HAS SING N N 80 L6T OAU HAU SING N N 81 L6T OAW HAW SING N N 82 # # 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 L6T SMILES ACDLabs 12.01 "C1(OC(C(C(C1O)O)O)COCCCCCCCCCCCC)OC2C(C(C(C(CO)O2)O)O)O" L6T InChI InChI 1.03 "InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-14-16-18(27)20(29)22(31)24(34-16)35-23-21(30)19(28)17(26)15(13-25)33-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1" L6T InChIKey InChI 1.03 HIJNTEBBIQHGEK-FXPCSOOLSA-N L6T SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCOC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" L6T SMILES CACTVS 3.385 "CCCCCCCCCCCCOC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O" L6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCOC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O" L6T SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCOCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O" # # 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 L6T "SYSTEMATIC NAME" ACDLabs 12.01 "alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside" L6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(dodecoxymethyl)-3,4,5-tris(oxidanyl)oxan-2-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 L6T "Create component" 2018-07-23 RCSB L6T "Initial release" 2018-12-26 RCSB ##