data_TU4 # _chem_comp.id TU4 _chem_comp.name 3-O-octanoyl-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H26 O7" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-31 _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 306.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TU4 _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 1T3I _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 TU4 C13 C13 C 0 1 N N N 4.866 44.514 -6.491 -0.613 0.150 0.140 C13 TU4 1 TU4 C7 C7 C 0 1 N N N 5.037 44.235 -4.984 -1.932 0.627 0.693 C7 TU4 2 TU4 C8 C8 C 0 1 N N N 4.542 45.481 -4.186 -3.076 0.021 -0.123 C8 TU4 3 TU4 C9 C9 C 0 1 N N N 4.858 45.190 -2.688 -4.414 0.504 0.437 C9 TU4 4 TU4 C10 C10 C 0 1 N N N 4.569 46.441 -1.899 -5.558 -0.102 -0.379 C10 TU4 5 TU4 C11 C11 C 0 1 N N N 4.986 46.134 -0.464 -6.897 0.381 0.182 C11 TU4 6 TU4 C12 C12 C 0 1 N N N 4.876 47.336 0.404 -8.040 -0.225 -0.634 C12 TU4 7 TU4 C1 C1 C 0 1 N N S 3.969 42.073 -10.336 3.507 -1.729 0.237 C1 TU4 8 TU4 C2 C2 C 0 1 N N R 4.008 42.492 -8.848 2.167 -1.252 0.804 C2 TU4 9 TU4 C3 C3 C 0 1 N N S 5.393 43.277 -8.564 1.768 0.058 0.118 C3 TU4 10 TU4 C4 C4 C 0 1 N N R 6.597 42.418 -8.969 2.884 1.088 0.320 C4 TU4 11 TU4 C5 C5 C 0 1 N N R 6.444 42.125 -10.562 4.196 0.521 -0.229 C5 TU4 12 TU4 O2 O2 O 0 1 N N N 2.858 43.283 -8.554 1.166 -2.242 0.562 O2 TU4 13 TU4 O3 O3 O 0 1 N N N 5.490 43.588 -7.118 0.536 0.557 0.703 O3 TU4 14 TU4 O4 O4 O 0 1 N N N 7.710 43.245 -8.693 2.555 2.291 -0.377 O4 TU4 15 TU4 O5 O5 O 0 1 N N N 5.169 41.372 -10.728 4.493 -0.712 0.430 O5 TU4 16 TU4 C6 C6 C 0 1 N N N 7.589 41.271 -11.073 5.328 1.519 0.023 C6 TU4 17 TU4 O6 O6 O 0 1 N N N 7.654 39.980 -10.259 6.528 1.043 -0.591 O6 TU4 18 TU4 C31 C31 C 0 1 N N N 3.468 47.553 0.937 -9.379 0.259 -0.073 C31 TU4 19 TU4 O7 O7 O 0 1 N N N 4.610 45.656 -7.092 -0.590 -0.601 -0.806 O7 TU4 20 TU4 H13 H13 H 0 1 N N N 4.443 43.354 -4.701 -2.024 0.315 1.733 H13 TU4 21 TU4 H14 H14 H 0 1 N N N 6.098 44.049 -4.760 -1.980 1.714 0.633 H14 TU4 22 TU4 H15 H15 H 0 1 N N N 5.074 46.384 -4.520 -2.984 0.332 -1.164 H15 TU4 23 TU4 H16 H16 H 0 1 N N N 3.460 45.620 -4.328 -3.028 -1.067 -0.064 H16 TU4 24 TU4 H17 H17 H 0 1 N N N 4.225 44.366 -2.326 -4.506 0.193 1.478 H17 TU4 25 TU4 H6 H6 H 0 1 N N N 5.917 44.915 -2.577 -4.462 1.591 0.378 H6 TU4 26 TU4 H7 H7 H 0 1 N N N 5.151 47.286 -2.294 -5.466 0.209 -1.419 H7 TU4 27 TU4 H8 H8 H 0 1 N N N 3.497 46.682 -1.943 -5.510 -1.189 -0.319 H8 TU4 28 TU4 H9 H9 H 0 1 N N N 4.334 45.343 -0.064 -6.989 0.070 1.222 H9 TU4 29 TU4 H10 H10 H 0 1 N N N 6.029 45.786 -0.462 -6.944 1.469 0.122 H10 TU4 30 TU4 H11 H11 H 0 1 N N N 5.560 47.217 1.257 -7.949 0.086 -1.675 H11 TU4 31 TU4 H12 H12 H 0 1 N N N 5.170 48.220 -0.181 -7.993 -1.312 -0.575 H12 TU4 32 TU4 H1 H1 H 0 1 N N N 3.115 41.390 -10.456 3.817 -2.638 0.752 H1 TU4 33 TU4 H2 H2 H 0 1 N N N 4.008 41.582 -8.230 2.264 -1.086 1.878 H2 TU4 34 TU4 H3 H3 H 0 1 N N N 5.392 44.207 -9.152 1.621 -0.118 -0.947 H3 TU4 35 TU4 H4 H4 H 0 1 N N N 6.615 41.469 -8.413 2.995 1.302 1.383 H4 TU4 36 TU4 H5 H5 H 0 1 N N N 6.407 43.083 -11.102 4.097 0.346 -1.300 H5 TU4 37 TU4 HO2 HO2 H 0 1 N Y N 2.877 43.543 -7.641 1.357 -3.101 0.964 HO2 TU4 38 TU4 HO4 HO4 H 0 1 N Y N 7.769 43.395 -7.757 3.220 2.989 -0.293 HO4 TU4 39 TU4 H61 H61 H 0 1 N N N 7.423 41.030 -12.133 5.061 2.486 -0.403 H61 TU4 40 TU4 H62 H62 H 0 1 N N N 8.535 41.822 -10.966 5.486 1.626 1.096 H62 TU4 41 TU4 HO6 HO6 H 0 1 N Y N 8.370 39.441 -10.575 7.289 1.628 -0.472 HO6 TU4 42 TU4 H34 H34 H 0 1 N N N 3.449 48.453 1.569 -9.471 -0.053 0.967 H34 TU4 43 TU4 H35 H35 H 0 1 N N N 2.773 47.683 0.094 -9.427 1.346 -0.133 H35 TU4 44 TU4 H36 H36 H 0 1 N N N 3.163 46.680 1.533 -10.194 -0.173 -0.655 H36 TU4 45 TU4 O1 O1 O 0 1 N Y N 3.765 43.216 -11.233 3.365 -1.996 -1.159 O1 TU4 46 TU4 HO1 HO1 H 0 1 N Y N 2.976 43.681 -10.980 4.177 -2.303 -1.586 HO1 TU4 47 # # 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 TU4 C6 C5 SING N N 1 TU4 C6 O6 SING N N 2 TU4 O5 C5 SING N N 3 TU4 O5 C1 SING N N 4 TU4 C5 C4 SING N N 5 TU4 C1 C2 SING N N 6 TU4 C4 O4 SING N N 7 TU4 C4 C3 SING N N 8 TU4 C2 C3 SING N N 9 TU4 C2 O2 SING N N 10 TU4 C3 O3 SING N N 11 TU4 O3 C13 SING N N 12 TU4 O7 C13 DOUB N N 13 TU4 C13 C7 SING N N 14 TU4 C7 C8 SING N N 15 TU4 C8 C9 SING N N 16 TU4 C9 C10 SING N N 17 TU4 C10 C11 SING N N 18 TU4 C11 C12 SING N N 19 TU4 C12 C31 SING N N 20 TU4 C7 H13 SING N N 21 TU4 C7 H14 SING N N 22 TU4 C8 H15 SING N N 23 TU4 C8 H16 SING N N 24 TU4 C9 H17 SING N N 25 TU4 C9 H6 SING N N 26 TU4 C10 H7 SING N N 27 TU4 C10 H8 SING N N 28 TU4 C11 H9 SING N N 29 TU4 C11 H10 SING N N 30 TU4 C12 H11 SING N N 31 TU4 C12 H12 SING N N 32 TU4 C1 H1 SING N N 33 TU4 C2 H2 SING N N 34 TU4 C3 H3 SING N N 35 TU4 C4 H4 SING N N 36 TU4 C5 H5 SING N N 37 TU4 O2 HO2 SING N N 38 TU4 O4 HO4 SING N N 39 TU4 C6 H61 SING N N 40 TU4 C6 H62 SING N N 41 TU4 O6 HO6 SING N N 42 TU4 C31 H34 SING N N 43 TU4 C31 H35 SING N N 44 TU4 C31 H36 SING N N 45 TU4 C1 O1 SING N N 46 TU4 O1 HO1 SING N N 47 # # 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 TU4 SMILES ACDLabs 12.01 "C(CCCCCCC)(OC1C(C(O)OC(C1O)CO)O)=O" TU4 InChI InChI 1.03 "InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(16)21-13-11(17)9(8-15)20-14(19)12(13)18/h9,11-15,17-19H,2-8H2,1H3/t9-,11-,12-,13+,14+/m1/s1" TU4 InChIKey InChI 1.03 XXOQQAWGIDQJOO-KVRLPLMBSA-N TU4 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O" TU4 SMILES CACTVS 3.385 "CCCCCCCC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O" TU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O)CO)O" TU4 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC1C(C(OC(C1O)O)CO)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 TU4 "SYSTEMATIC NAME" ACDLabs 12.01 3-O-octanoyl-alpha-D-glucopyranose TU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] octanoate" # # 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 TU4 "CARBOHYDRATE ISOMER" D PDB ? TU4 "CARBOHYDRATE RING" pyranose PDB ? TU4 "CARBOHYDRATE ANOMER" alpha PDB ? TU4 "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 TU4 "Create component" 2020-03-31 RCSB TU4 "Initial release" 2020-07-29 RCSB # _pdbx_chem_comp_related.comp_id TU4 _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 TU4 C1 GLC C1 "Carbohydrate core" 2 TU4 C2 GLC C2 "Carbohydrate core" 3 TU4 C3 GLC C3 "Carbohydrate core" 4 TU4 C4 GLC C4 "Carbohydrate core" 5 TU4 C5 GLC C5 "Carbohydrate core" 6 TU4 O2 GLC O2 "Carbohydrate core" 7 TU4 O3 GLC O3 "Carbohydrate core" 8 TU4 O4 GLC O4 "Carbohydrate core" 9 TU4 O5 GLC O5 "Carbohydrate core" 10 TU4 C6 GLC C6 "Carbohydrate core" 11 TU4 O6 GLC O6 "Carbohydrate core" 12 TU4 H1 GLC H1 "Carbohydrate core" 13 TU4 H2 GLC H2 "Carbohydrate core" 14 TU4 H3 GLC H3 "Carbohydrate core" 15 TU4 H4 GLC H4 "Carbohydrate core" 16 TU4 H5 GLC H5 "Carbohydrate core" 17 TU4 HO2 GLC HO2 "Carbohydrate core" 18 TU4 HO4 GLC HO4 "Carbohydrate core" 19 TU4 H61 GLC H61 "Carbohydrate core" 20 TU4 H62 GLC H62 "Carbohydrate core" 21 TU4 HO6 GLC HO6 "Carbohydrate core" 22 TU4 O1 GLC O1 "Carbohydrate core" 23 TU4 HO1 GLC HO1 "Carbohydrate core" ##