data_TQY # _chem_comp.id TQY _chem_comp.name 6-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 2020-03-30 _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 TQY _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 2FAF _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 TQY C13 C13 C 0 1 N N N 21.362 -56.552 40.802 1.203 -0.488 -0.067 C13 TQY 1 TQY C7 C7 C 0 1 N N N 22.847 -56.663 40.543 2.403 0.358 0.270 C7 TQY 2 TQY C8 C8 C 0 1 N N N 23.495 -55.294 40.780 3.680 -0.389 -0.122 C8 TQY 3 TQY C9 C9 C 0 1 N N N 23.404 -54.921 42.252 4.899 0.469 0.220 C9 TQY 4 TQY C10 C10 C 0 1 N N N 23.782 -53.471 42.452 6.175 -0.278 -0.171 C10 TQY 5 TQY C11 C11 C 0 1 N N N 22.911 -52.578 42.286 7.394 0.580 0.171 C11 TQY 6 TQY C12 C12 C 0 1 N N N 21.980 -51.768 42.084 8.671 -0.167 -0.221 C12 TQY 7 TQY C1 C1 C 0 1 N N S 18.719 -52.182 38.712 -3.818 1.698 -0.341 C1 TQY 8 TQY C2 C2 C 0 1 N N R 18.633 -52.588 37.230 -5.036 0.814 -0.622 C2 TQY 9 TQY C3 C3 C 0 1 N N S 18.041 -53.986 37.011 -4.945 -0.453 0.234 C3 TQY 10 TQY C4 C4 C 0 1 N N S 18.730 -54.980 37.944 -3.626 -1.168 -0.071 C4 TQY 11 TQY C5 C5 C 0 1 N N R 18.625 -54.453 39.370 -2.462 -0.208 0.188 C5 TQY 12 TQY O2 O2 O 0 1 N N N 17.883 -51.617 36.468 -6.230 1.528 -0.293 O2 TQY 13 TQY O3 O3 O 0 1 N N N 18.203 -54.412 35.640 -6.040 -1.318 -0.075 O3 TQY 14 TQY O4 O4 O 0 1 N N N 18.157 -56.307 37.834 -3.497 -2.313 0.774 O4 TQY 15 TQY O5 O5 O 0 1 N N N 19.341 -53.210 39.481 -2.624 0.963 -0.616 O5 TQY 16 TQY C6 C6 C 0 1 N N N 19.202 -55.412 40.392 -1.143 -0.895 -0.171 C6 TQY 17 TQY O6 O6 O 0 1 N N N 20.605 -55.514 40.145 -0.034 -0.029 0.185 O6 TQY 18 TQY C31 C31 C 0 1 N N N 22.178 -50.289 42.313 9.890 0.692 0.122 C31 TQY 19 TQY O7 O7 O 0 1 N N N 20.762 -57.307 41.563 1.352 -1.577 -0.569 O7 TQY 20 TQY H9 H9 H 0 1 N N N 23.287 -57.403 41.227 2.351 1.299 -0.278 H9 TQY 21 TQY H10 H10 H 0 1 N N N 23.018 -56.978 39.503 2.416 0.561 1.340 H10 TQY 22 TQY H11 H11 H 0 1 N N N 24.552 -55.335 40.480 3.733 -1.330 0.426 H11 TQY 23 TQY H12 H12 H 0 1 N N N 22.972 -54.535 40.179 3.668 -0.593 -1.193 H12 TQY 24 TQY H13 H13 H 0 1 N N N 22.373 -55.079 42.603 4.846 1.410 -0.328 H13 TQY 25 TQY H6 H6 H 0 1 N N N 24.090 -55.558 42.830 4.911 0.673 1.291 H6 TQY 26 TQY H7 H7 H 0 1 N N N 24.147 -53.374 43.485 6.228 -1.219 0.377 H7 TQY 27 TQY H8 H8 H 0 1 N N N 21.685 -51.886 41.031 8.724 -1.108 0.327 H8 TQY 28 TQY H1 H1 H 0 1 N N N 19.323 -51.265 38.776 -3.856 2.582 -0.979 H1 TQY 29 TQY H2 H2 H 0 1 N N N 19.662 -52.608 36.842 -5.053 0.541 -1.677 H2 TQY 30 TQY H3 H3 H 0 1 N N N 16.971 -53.954 37.264 -4.981 -0.184 1.289 H3 TQY 31 TQY H4 H4 H 0 1 N N N 19.795 -55.023 37.672 -3.614 -1.482 -1.115 H4 TQY 32 TQY H5 H5 H 0 1 N N N 17.563 -54.289 39.604 -2.451 0.073 1.241 H5 TQY 33 TQY HO2 HO2 H 0 1 N Y N 17.844 -51.889 35.559 -6.350 2.346 -0.795 HO2 TQY 34 TQY HO3 HO3 H 0 1 N Y N 17.829 -55.278 35.531 -6.909 -0.926 0.087 HO3 TQY 35 TQY HO4 HO4 H 0 1 N Y N 18.608 -56.897 38.426 -4.205 -2.964 0.666 HO4 TQY 36 TQY H61 H61 H 0 1 N N N 19.027 -55.028 41.408 -1.062 -1.834 0.376 H61 TQY 37 TQY H62 H62 H 0 1 N N N 18.730 -56.400 40.287 -1.118 -1.096 -1.242 H62 TQY 38 TQY H30 H30 H 0 1 N N N 21.246 -49.753 42.080 10.799 0.159 -0.157 H30 TQY 39 TQY H31 H31 H 0 1 N N N 22.448 -50.114 43.365 9.837 1.632 -0.426 H31 TQY 40 TQY H32 H32 H 0 1 N N N 22.985 -49.922 41.661 9.902 0.895 1.192 H32 TQY 41 TQY O1 O1 O 0 1 N Y N 17.379 -51.897 39.166 -3.826 2.099 1.030 O1 TQY 42 TQY HO1 HO1 H 0 1 N Y N 17.002 -51.210 38.630 -3.081 2.662 1.280 HO1 TQY 43 TQY H14 H14 H 0 1 N N N 24.602 -53.254 41.751 6.163 -0.482 -1.242 H14 TQY 44 TQY H15 H15 H 0 1 N N N 22.993 -52.264 43.337 7.342 1.521 -0.377 H15 TQY 45 TQY H16 H16 H 0 1 N N N 23.601 -51.981 41.671 7.407 0.784 1.242 H16 TQY 46 TQY H17 H17 H 0 1 N N N 21.149 -52.077 42.734 8.659 -0.370 -1.291 H17 TQY 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 TQY C13 O7 DOUB N N 1 TQY C13 C7 SING N N 2 TQY C13 O6 SING N N 3 TQY C7 C8 SING N N 4 TQY C8 C9 SING N N 5 TQY C9 C10 SING N N 6 TQY C10 C11 SING N N 7 TQY C11 C12 SING N N 8 TQY C12 C31 SING N N 9 TQY C1 O5 SING N N 10 TQY C1 C2 SING N N 11 TQY C2 C3 SING N N 12 TQY C2 O2 SING N N 13 TQY C3 O3 SING N N 14 TQY C3 C4 SING N N 15 TQY C4 O4 SING N N 16 TQY C4 C5 SING N N 17 TQY C5 O5 SING N N 18 TQY C5 C6 SING N N 19 TQY C6 O6 SING N N 20 TQY C7 H9 SING N N 21 TQY C7 H10 SING N N 22 TQY C8 H11 SING N N 23 TQY C8 H12 SING N N 24 TQY C9 H13 SING N N 25 TQY C9 H6 SING N N 26 TQY C10 H7 SING N N 27 TQY C12 H8 SING N N 28 TQY C1 H1 SING N N 29 TQY C2 H2 SING N N 30 TQY C3 H3 SING N N 31 TQY C4 H4 SING N N 32 TQY C5 H5 SING N N 33 TQY O2 HO2 SING N N 34 TQY O3 HO3 SING N N 35 TQY O4 HO4 SING N N 36 TQY C6 H61 SING N N 37 TQY C6 H62 SING N N 38 TQY C31 H30 SING N N 39 TQY C31 H31 SING N N 40 TQY C31 H32 SING N N 41 TQY C1 O1 SING N N 42 TQY O1 HO1 SING N N 43 TQY C10 H14 SING N N 44 TQY C11 H15 SING N N 45 TQY C11 H16 SING N N 46 TQY C12 H17 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 TQY SMILES ACDLabs 12.01 "C(=O)(CCCCCCC)OCC1C(C(C(C(O1)O)O)O)O" TQY InChI InChI 1.03 "InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19)21-9/h9,11-14,16-19H,2-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1" TQY InChIKey InChI 1.03 ZLDMSVMGGVMZGO-LPUQOGTASA-N TQY SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" TQY SMILES CACTVS 3.385 "CCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" TQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O" TQY SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=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 TQY "SYSTEMATIC NAME" ACDLabs 12.01 6-O-octanoyl-alpha-D-glucopyranose TQY "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 octanoate" # _pdbx_chem_comp_related.comp_id TQY _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 TQY C1 GLC C1 "Carbohydrate core" 2 TQY C2 GLC C2 "Carbohydrate core" 3 TQY C3 GLC C3 "Carbohydrate core" 4 TQY C4 GLC C4 "Carbohydrate core" 5 TQY C5 GLC C5 "Carbohydrate core" 6 TQY C6 GLC C6 "Carbohydrate core" 7 TQY O1 GLC O1 "Carbohydrate core" 8 TQY O2 GLC O2 "Carbohydrate core" 9 TQY O3 GLC O3 "Carbohydrate core" 10 TQY O4 GLC O4 "Carbohydrate core" 11 TQY O5 GLC O5 "Carbohydrate core" 12 TQY O6 GLC O6 "Carbohydrate core" 13 TQY H1 GLC H1 "Carbohydrate core" 14 TQY H2 GLC H2 "Carbohydrate core" 15 TQY H3 GLC H3 "Carbohydrate core" 16 TQY H4 GLC H4 "Carbohydrate core" 17 TQY H5 GLC H5 "Carbohydrate core" 18 TQY H61 GLC H61 "Carbohydrate core" 19 TQY H62 GLC H62 "Carbohydrate core" 20 TQY HO1 GLC HO1 "Carbohydrate core" 21 TQY HO2 GLC HO2 "Carbohydrate core" 22 TQY HO3 GLC HO3 "Carbohydrate core" 23 TQY 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 TQY "CARBOHYDRATE ISOMER" D PDB ? TQY "CARBOHYDRATE RING" pyranose PDB ? TQY "CARBOHYDRATE ANOMER" alpha PDB ? TQY "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 TQY "Create component" 2020-03-30 RCSB TQY "Initial release" 2020-07-29 RCSB ##