data_U2D # _chem_comp.id U2D _chem_comp.name 6-O-decanoyl-alpha-D-glucopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C16 H30 O7" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-09 _chem_comp.pdbx_modified_date 2020-07-17 _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 334.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U2D _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 6MNA _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 U2D C1 C1 C 0 1 N N S -28.134 11.520 31.851 -4.796 1.719 -0.355 C1 U2D 1 U2D C2 C2 C 0 1 N N R -28.769 10.089 32.096 -6.023 0.846 -0.629 C2 U2D 2 U2D C3 C3 C 0 1 N N S -29.898 9.786 31.060 -5.946 -0.417 0.235 C3 U2D 3 U2D C4 C4 C 0 1 N N S -30.495 11.127 30.734 -4.634 -1.148 -0.064 C4 U2D 4 U2D C5 C5 C 0 1 N N R -29.346 11.785 29.878 -3.460 -0.198 0.189 C5 U2D 5 U2D C6 C6 C 0 1 N N N -29.509 13.262 29.580 -2.148 -0.901 -0.166 C6 U2D 6 U2D CAX CAX C 0 1 N N N -29.206 13.564 27.223 0.201 -0.518 -0.065 CAX U2D 7 U2D CAY CAY C 0 1 N N N -29.401 15.034 26.900 1.411 0.316 0.271 CAY U2D 8 U2D CAZ CAZ C 0 1 N N N -30.577 15.264 25.953 2.680 -0.450 -0.110 CAZ U2D 9 U2D CBA CBA C 0 1 N N N -30.245 14.924 24.511 3.908 0.396 0.231 CBA U2D 10 U2D CBB CBB C 0 1 N N N -30.873 13.581 24.043 5.177 -0.370 -0.149 CBB U2D 11 U2D CBC CBC C 0 1 N N N -30.528 13.660 22.554 6.405 0.476 0.192 CBC U2D 12 U2D CBD CBD C 0 1 N N N -30.838 12.327 21.934 7.674 -0.290 -0.189 CBD U2D 13 U2D CBE CBE C 0 1 N N N -30.209 12.355 20.492 8.902 0.557 0.152 CBE U2D 14 U2D CBF CBF C 0 1 N N N -30.919 13.462 19.730 10.170 -0.209 -0.228 CBF U2D 15 U2D CBG CBG C 0 1 N N N -32.453 13.233 19.659 11.399 0.637 0.113 CBG U2D 16 U2D O11 O11 O 0 1 N N N -30.466 12.892 27.177 0.340 -1.612 -0.558 O11 U2D 17 U2D O2 O2 O 0 1 N N N -27.813 9.014 32.014 -7.209 1.574 -0.308 O2 U2D 18 U2D O3 O3 O 0 1 N N N -30.848 8.791 31.531 -7.050 -1.272 -0.068 O3 U2D 19 U2D O4 O4 O 0 1 N N N -31.722 11.024 29.987 -4.518 -2.289 0.788 O4 U2D 20 U2D O5 O5 O 0 1 N N N -27.998 11.704 30.462 -3.610 0.969 -0.624 O5 U2D 21 U2D O6 O6 O 0 1 N N N -28.580 13.495 28.516 -1.030 -0.044 0.184 O6 U2D 22 U2D H1 H1 H 0 1 N N N -28.855 12.256 32.238 -4.824 2.598 -0.999 H1 U2D 23 U2D H2 H2 H 0 1 N N N -29.225 10.096 33.097 -6.042 0.565 -1.683 H2 U2D 24 U2D H3 H3 H 0 1 N N N -29.411 9.402 30.151 -5.978 -0.139 1.289 H3 U2D 25 U2D H4 H4 H 0 1 N N N -30.640 11.711 31.655 -4.625 -1.468 -1.106 H4 U2D 26 U2D H5 H5 H 0 1 N N N -29.329 11.256 28.914 -3.446 0.091 1.240 H5 U2D 27 U2D H61 H62 H 0 1 N N N -29.258 13.871 30.461 -2.077 -1.837 0.389 H61 U2D 28 U2D H62 H61 H 0 1 N N N -30.537 13.487 29.260 -2.126 -1.111 -1.235 H62 U2D 29 U2D H64 H64 H 0 1 N N N -28.485 15.418 26.427 1.372 1.253 -0.284 H64 U2D 30 U2D HAY HAY H 0 1 N N N -29.587 15.581 27.836 1.421 0.527 1.340 HAY U2D 31 U2D H65 H65 H 0 1 N N N -30.869 16.323 26.006 2.719 -1.387 0.445 H65 U2D 32 U2D HAZ HAZ H 0 1 N N N -31.418 14.634 26.278 2.670 -0.661 -1.179 HAZ U2D 33 U2D H66 H66 H 0 1 N N N -29.152 14.854 24.410 3.869 1.333 -0.324 H66 U2D 34 U2D HBA HBA H 0 1 N N N -30.622 15.731 23.865 3.918 0.607 1.301 HBA U2D 35 U2D HBB HBB H 0 1 N N N -31.959 13.552 24.214 5.216 -1.307 0.406 HBB U2D 36 U2D H67 H67 H 0 1 N N N -30.402 12.714 24.530 5.167 -0.581 -1.219 H67 U2D 37 U2D HBC HBC H 0 1 N N N -29.459 13.890 22.430 6.366 1.413 -0.363 HBC U2D 38 U2D H68 H68 H 0 1 N N N -31.130 14.445 22.072 6.415 0.688 1.261 H68 U2D 39 U2D H69 H69 H 0 1 N N N -31.926 12.179 21.872 7.713 -1.227 0.366 H69 U2D 40 U2D HBD HBD H 0 1 N N N -30.391 11.517 22.529 7.663 -0.501 -1.258 HBD U2D 41 U2D HBE HBE H 0 1 N N N -30.366 11.388 19.991 8.863 1.494 -0.403 HBE U2D 42 U2D H7A H7A H 0 1 N N N -29.131 12.567 20.552 8.912 0.768 1.222 H7A U2D 43 U2D H7B H7B H 0 1 N N N -30.519 13.501 18.706 10.209 -1.147 0.327 H7B U2D 44 U2D HBF HBF H 0 1 N N N -30.727 14.420 20.235 10.160 -0.421 -1.298 HBF U2D 45 U2D H7G H7G H 0 1 N N N -32.922 14.056 19.100 12.302 0.091 -0.158 H7G U2D 46 U2D H7C H7C H 0 1 N N N -32.658 12.280 19.149 11.360 1.574 -0.442 H7C U2D 47 U2D HBG HBG H 0 1 N N N -32.866 13.200 20.678 11.409 0.848 1.182 HBG U2D 48 U2D HO2 HO2 H 0 1 N Y N -27.110 9.167 32.634 -7.320 2.390 -0.816 HO2 U2D 49 U2D HO3 HO3 H 0 1 N Y N -30.392 7.978 31.713 -7.915 -0.870 0.091 HO3 U2D 50 U2D HO4 HO4 H 0 1 N Y N -32.391 10.625 30.530 -5.233 -2.932 0.683 HO4 U2D 51 U2D O1 O1 O 0 1 N Y N -26.871 11.713 32.544 -4.800 2.130 1.014 O1 U2D 52 U2D HO1 HO1 H 0 1 N Y N -26.998 11.582 33.476 -4.049 2.687 1.259 HO1 U2D 53 # # 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 U2D CBG CBF SING N N 1 U2D CBF CBE SING N N 2 U2D CBE CBD SING N N 3 U2D CBD CBC SING N N 4 U2D CBC CBB SING N N 5 U2D CBB CBA SING N N 6 U2D CBA CAZ SING N N 7 U2D CAZ CAY SING N N 8 U2D CAY CAX SING N N 9 U2D O11 CAX DOUB N N 10 U2D CAX O6 SING N N 11 U2D O6 C6 SING N N 12 U2D C6 C5 SING N N 13 U2D C5 O5 SING N N 14 U2D C5 C4 SING N N 15 U2D O4 C4 SING N N 16 U2D O5 C1 SING N N 17 U2D C4 C3 SING N N 18 U2D C3 O3 SING N N 19 U2D C3 C2 SING N N 20 U2D C1 C2 SING N N 21 U2D O2 C2 SING N N 22 U2D C1 H1 SING N N 23 U2D C2 H2 SING N N 24 U2D C3 H3 SING N N 25 U2D C4 H4 SING N N 26 U2D C5 H5 SING N N 27 U2D C6 H61 SING N N 28 U2D C6 H62 SING N N 29 U2D CAY H64 SING N N 30 U2D CAY HAY SING N N 31 U2D CAZ H65 SING N N 32 U2D CAZ HAZ SING N N 33 U2D CBA H66 SING N N 34 U2D CBA HBA SING N N 35 U2D CBB HBB SING N N 36 U2D CBB H67 SING N N 37 U2D CBC HBC SING N N 38 U2D CBC H68 SING N N 39 U2D CBD H69 SING N N 40 U2D CBD HBD SING N N 41 U2D CBE HBE SING N N 42 U2D CBE H7A SING N N 43 U2D CBF H7B SING N N 44 U2D CBF HBF SING N N 45 U2D CBG H7G SING N N 46 U2D CBG H7C SING N N 47 U2D CBG HBG SING N N 48 U2D O2 HO2 SING N N 49 U2D O3 HO3 SING N N 50 U2D O4 HO4 SING N N 51 U2D C1 O1 SING N N 52 U2D O1 HO1 SING N N 53 # # 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 U2D SMILES ACDLabs 12.01 "C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)O)O" U2D InChI InChI 1.03 "InChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-12(17)22-10-11-13(18)14(19)15(20)16(21)23-11/h11,13-16,18-21H,2-10H2,1H3/t11-,13-,14+,15-,16+/m1/s1" U2D InChIKey InChI 1.03 WVGXAJWVJXKEID-JZYAIQKZSA-N U2D SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" U2D SMILES CACTVS 3.385 "CCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" U2D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O" U2D SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC(=O)OCC1C(C(C(C(O1)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 U2D "SYSTEMATIC NAME" ACDLabs 12.01 6-O-decanoyl-alpha-D-glucopyranose U2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl decanoate" # _pdbx_chem_comp_related.comp_id U2D _pdbx_chem_comp_related.related_comp_id GLC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 U2D C1 GLC C1 "Carbohydrate core" 2 U2D C2 GLC C2 "Carbohydrate core" 3 U2D C3 GLC C3 "Carbohydrate core" 4 U2D C4 GLC C4 "Carbohydrate core" 5 U2D C5 GLC C5 "Carbohydrate core" 6 U2D C6 GLC C6 "Carbohydrate core" 7 U2D O1 GLC O1 "Carbohydrate core" 8 U2D O2 GLC O2 "Carbohydrate core" 9 U2D O3 GLC O3 "Carbohydrate core" 10 U2D O4 GLC O4 "Carbohydrate core" 11 U2D O5 GLC O5 "Carbohydrate core" 12 U2D O6 GLC O6 "Carbohydrate core" 13 U2D H1 GLC H1 "Carbohydrate core" 14 U2D H2 GLC H2 "Carbohydrate core" 15 U2D H3 GLC H3 "Carbohydrate core" 16 U2D H4 GLC H4 "Carbohydrate core" 17 U2D H5 GLC H5 "Carbohydrate core" 18 U2D H62 GLC H62 "Carbohydrate core" 19 U2D H61 GLC H61 "Carbohydrate core" 20 U2D HO1 GLC HO1 "Carbohydrate core" 21 U2D HO2 GLC HO2 "Carbohydrate core" 22 U2D HO3 GLC HO3 "Carbohydrate core" 23 U2D HO4 GLC HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support U2D "CARBOHYDRATE ISOMER" D PDB ? U2D "CARBOHYDRATE RING" pyranose PDB ? U2D "CARBOHYDRATE ANOMER" alpha PDB ? U2D "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U2D "Create component" 2020-04-09 RCSB U2D "Modify atom id" 2020-07-17 RCSB U2D "Modify component atom id" 2020-07-17 RCSB U2D "Initial release" 2020-07-29 RCSB ##