data_U8V # _chem_comp.id U8V _chem_comp.name 6-O-butanoyl-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 O7" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-04 _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 250.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U8V _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 U8V O1 O1 O 0 1 N Y N 44.099 -5.338 -24.178 -2.120 -2.019 -1.053 O1 U8V 1 U8V C1 C1 C 0 1 N N S 44.905 -5.056 -23.029 -2.095 -1.633 0.322 C1 U8V 2 U8V C2 C2 C 0 1 N N R 46.138 -5.966 -23.001 -3.262 -0.684 0.608 C2 U8V 3 U8V O2 O2 O 0 1 N N N 46.778 -5.935 -24.277 -4.493 -1.325 0.266 O2 U8V 4 U8V C3 C3 C 0 1 N N S 45.757 -7.413 -22.727 -3.095 0.585 -0.234 C3 U8V 5 U8V O3 O3 O 0 1 N N N 46.949 -8.198 -22.563 -4.140 1.508 0.080 O3 U8V 6 U8V C4 C4 C 0 1 N N S 44.888 -7.521 -21.481 -1.738 1.220 0.084 C4 U8V 7 U8V O4 O4 O 0 1 N N N 44.404 -8.866 -21.409 -1.540 2.365 -0.748 O4 U8V 8 U8V C5 C5 C 0 1 N N R 43.693 -6.565 -21.540 -0.630 0.198 -0.181 C5 U8V 9 U8V O5 O5 O 0 1 N N N 44.127 -5.232 -21.847 -0.863 -0.970 0.610 O5 U8V 10 U8V C6 C6 C 0 1 N N N 43.032 -6.472 -20.172 0.724 0.805 0.191 C6 U8V 11 U8V O6 O6 O 0 1 N N N 44.034 -5.931 -19.304 1.784 -0.119 -0.170 O6 U8V 12 U8V C7 C7 C 0 1 N N N 43.679 -5.971 -17.923 3.043 0.266 0.092 C7 U8V 13 U8V O7 O7 O 0 1 N N N 42.493 -6.194 -17.606 3.252 1.339 0.606 O7 U8V 14 U8V C8 C8 C 0 1 N N N 44.685 -5.744 -16.917 4.196 -0.641 -0.255 C8 U8V 15 U8V H1 H1 H 0 1 N N N 45.256 -4.015 -23.081 -2.186 -2.519 0.950 H1 U8V 16 U8V H2 HO1 H 0 1 N N N 46.825 -5.617 -22.216 -3.268 -0.421 1.665 H2 U8V 17 U8V HO2 HO2 H 0 1 N Y N 47.543 -6.498 -24.262 -4.662 -2.139 0.759 HO2 U8V 18 U8V H3 H3 H 0 1 N N N 45.182 -7.790 -23.586 -3.141 0.329 -1.293 H3 U8V 19 U8V HO3 HO3 H 0 1 N Y N 46.712 -9.102 -22.392 -5.030 1.168 -0.091 HO3 U8V 20 U8V H4 H4 H 0 1 N N N 45.495 -7.283 -20.595 -1.714 1.523 1.131 H4 U8V 21 U8V HO4 HO4 H 0 1 N Y N 43.856 -8.965 -20.639 -2.210 3.053 -0.637 HO4 U8V 22 U8V H5 H5 H 0 1 N N N 42.966 -6.925 -22.282 -0.630 -0.072 -1.237 H5 U8V 23 U8V H61 H61 H 0 1 N N N 42.157 -5.807 -20.211 0.861 1.743 -0.346 H61 U8V 24 U8V H62 H62 H 0 1 N N N 42.720 -7.469 -19.826 0.755 0.993 1.264 H62 U8V 25 U8V H22 H22 H 0 1 N N N 45.279 -6.599 -16.561 4.091 -1.584 0.283 H22 U8V 26 U8V H23 H23 H 0 1 N N N 45.333 -4.860 -17.008 4.197 -0.833 -1.328 H23 U8V 27 U8V C9 C9 C 0 1 N N N ? ? ? 5.511 0.030 0.145 C9 U8V 28 U8V C10 C10 C 0 1 N N N ? ? ? 6.681 -0.890 -0.207 C10 U8V 29 U8V H24 H24 H 0 1 N N N ? ? ? 5.616 0.973 -0.392 H24 U8V 30 U8V H25 H25 H 0 1 N N N ? ? ? 5.510 0.222 1.218 H25 U8V 31 U8V H26 H26 H 0 1 N N N ? ? ? 6.577 -1.833 0.330 H26 U8V 32 U8V H27 H27 H 0 1 N N N ? ? ? 6.683 -1.082 -1.280 H27 U8V 33 U8V H28 H28 H 0 1 N N N ? ? ? 7.619 -0.412 0.078 H28 U8V 34 U8V HO1 H6 H 0 1 N Y N 43.340 -4.767 -24.181 -1.407 -2.621 -1.306 HO1 U8V 35 # # 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 U8V O2 C2 SING N N 1 U8V O1 C1 SING N N 2 U8V C1 C2 SING N N 3 U8V C1 O5 SING N N 4 U8V C2 C3 SING N N 5 U8V C3 O3 SING N N 6 U8V C3 C4 SING N N 7 U8V O5 C5 SING N N 8 U8V C5 C4 SING N N 9 U8V C5 C6 SING N N 10 U8V C4 O4 SING N N 11 U8V C6 O6 SING N N 12 U8V O6 C7 SING N N 13 U8V C7 O7 DOUB N N 14 U8V C7 C8 SING N N 15 U8V C1 H1 SING N N 16 U8V C2 H2 SING N N 17 U8V O2 HO2 SING N N 18 U8V C3 H3 SING N N 19 U8V O3 HO3 SING N N 20 U8V C4 H4 SING N N 21 U8V O4 HO4 SING N N 22 U8V C5 H5 SING N N 23 U8V C6 H61 SING N N 24 U8V C6 H62 SING N N 25 U8V C8 H22 SING N N 26 U8V C8 H23 SING N N 27 U8V C8 C9 SING N N 28 U8V C9 C10 SING N N 29 U8V C9 H24 SING N N 30 U8V C9 H25 SING N N 31 U8V C10 H26 SING N N 32 U8V C10 H27 SING N N 33 U8V C10 H28 SING N N 34 U8V O1 HO1 SING N N 35 # # 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 U8V SMILES ACDLabs 12.01 "OC1C(C(O)C(O)C(COC(=O)CCC)O1)O" U8V InChI InChI 1.03 "InChI=1S/C10H18O7/c1-2-3-6(11)16-4-5-7(12)8(13)9(14)10(15)17-5/h5,7-10,12-15H,2-4H2,1H3/t5-,7-,8+,9-,10+/m1/s1" U8V InChIKey InChI 1.03 ZRXPGZBHTLDSIT-HOQQJHGQSA-N U8V SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" U8V SMILES CACTVS 3.385 "CCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" U8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O" U8V SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(=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 U8V "SYSTEMATIC NAME" ACDLabs 12.01 6-O-butanoyl-alpha-D-glucopyranose U8V "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 butanoate" # _pdbx_chem_comp_related.comp_id U8V _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 U8V C1 GLC C1 "Carbohydrate core" 2 U8V C2 GLC C2 "Carbohydrate core" 3 U8V C3 GLC C3 "Carbohydrate core" 4 U8V C4 GLC C4 "Carbohydrate core" 5 U8V C5 GLC C5 "Carbohydrate core" 6 U8V C6 GLC C6 "Carbohydrate core" 7 U8V O1 GLC O1 "Carbohydrate core" 8 U8V O2 GLC O2 "Carbohydrate core" 9 U8V O3 GLC O3 "Carbohydrate core" 10 U8V O4 GLC O4 "Carbohydrate core" 11 U8V O5 GLC O5 "Carbohydrate core" 12 U8V O6 GLC O6 "Carbohydrate core" 13 U8V H1 GLC H1 "Carbohydrate core" 14 U8V H3 GLC H3 "Carbohydrate core" 15 U8V H4 GLC H4 "Carbohydrate core" 16 U8V H5 GLC H5 "Carbohydrate core" 17 U8V HO1 GLC HO1 "Carbohydrate core" 18 U8V H61 GLC H61 "Carbohydrate core" 19 U8V H62 GLC H62 "Carbohydrate core" 20 U8V H2 GLC H2 "Carbohydrate core" 21 U8V HO2 GLC HO2 "Carbohydrate core" 22 U8V HO3 GLC HO3 "Carbohydrate core" 23 U8V 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 U8V "CARBOHYDRATE ISOMER" D PDB ? U8V "CARBOHYDRATE RING" pyranose PDB ? U8V "CARBOHYDRATE ANOMER" alpha PDB ? U8V "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 U8V "Create component" 2020-05-04 RCSB U8V "Modify atom id" 2020-07-17 RCSB U8V "Modify component atom id" 2020-07-17 RCSB U8V "Initial release" 2020-07-29 RCSB ##