data_E5G # _chem_comp.id E5G _chem_comp.name "5-hydroxypentyl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H22 O7" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "5-hydroxypentyl alpha-D-glucoside; 5-hydroxypentyl D-glucoside; 5-hydroxypentyl glucoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-11 _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 266.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5G _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 3VMP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 E5G "5-hydroxypentyl alpha-D-glucoside" PDB ? 2 E5G "5-hydroxypentyl D-glucoside" PDB ? 3 E5G "5-hydroxypentyl glucoside" PDB ? # # 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 E5G O6 O6 O 0 1 N N N 5.528 -13.764 0.125 0.964 -3.427 0.627 O6 E5G 1 E5G C6 C6 C 0 1 N N N 4.663 -12.630 -0.077 2.139 -2.739 0.193 C6 E5G 2 E5G C5 C5 C 0 1 N N R 5.414 -11.505 -0.807 1.822 -1.253 0.014 C5 E5G 3 E5G O5 O5 O 0 1 N N N 5.937 -11.935 -2.079 1.495 -0.679 1.281 O5 E5G 4 E5G C4 C4 C 0 1 N N S 4.524 -10.283 -1.027 3.044 -0.538 -0.568 C4 E5G 5 E5G O4 O4 O 0 1 N N N 4.049 -9.881 0.272 3.339 -1.071 -1.861 O4 E5G 6 E5G C3 C3 C 0 1 N N S 5.350 -9.193 -1.713 2.741 0.959 -0.689 C3 E5G 7 E5G O3 O3 O 0 1 N N N 4.581 -8.059 -2.085 3.900 1.645 -1.165 O3 E5G 8 E5G C2 C2 C 0 1 N N R 6.126 -9.661 -2.952 2.351 1.503 0.689 C2 E5G 9 E5G O2 O2 O 0 1 N N N 7.093 -8.644 -3.317 1.996 2.882 0.575 O2 E5G 10 E5G C1 C1 C 0 1 N N S 6.828 -11.007 -2.717 1.156 0.708 1.223 C1 E5G 11 E5G O1 O1 O 0 1 N N N 8.038 -10.806 -1.959 0.036 0.890 0.353 O1 E5G 12 E5G C15 C15 C 0 1 N N N 8.810 -12.001 -1.785 -1.192 0.378 0.872 C15 E5G 13 E5G C14 C14 C 0 1 N N N 10.164 -11.636 -1.189 -2.315 0.626 -0.137 C14 E5G 14 E5G C13 C13 C 0 1 N N N 10.579 -10.220 -1.569 -3.631 0.078 0.420 C13 E5G 15 E5G C12 C12 C 0 1 N N N 11.844 -9.797 -0.822 -4.754 0.326 -0.590 C12 E5G 16 E5G C11 C11 C 0 1 N N N 13.141 -10.285 -1.476 -6.070 -0.221 -0.033 C11 E5G 17 E5G O11 O11 O 0 1 N N N 14.178 -9.327 -1.216 -7.119 0.010 -0.976 O11 E5G 18 E5G HO6 H1 H 0 1 N Y N 5.051 -14.450 0.577 1.091 -4.376 0.762 HO6 E5G 19 E5G H61 H2 H 0 1 N N N 4.317 -12.260 0.899 2.924 -2.855 0.940 H61 E5G 20 E5G H62 H3 H 0 1 N N N 3.797 -12.938 -0.681 2.474 -3.156 -0.756 H62 E5G 21 E5G H5 H4 H 0 1 N N N 6.253 -11.196 -0.166 0.977 -1.140 -0.666 H5 E5G 22 E5G H4 H5 H 0 1 N N N 3.680 -10.561 -1.676 3.900 -0.685 0.090 H4 E5G 23 E5G HO4 H6 H 0 1 N Y N 3.544 -10.587 0.657 4.103 -0.663 -2.290 HO4 E5G 24 E5G H3 H7 H 0 1 N N N 6.102 -8.864 -0.981 1.917 1.109 -1.387 H3 E5G 25 E5G HO3 H8 H 0 1 N Y N 4.090 -7.749 -1.334 3.779 2.599 -1.265 HO3 E5G 26 E5G H2 H9 H 0 1 N N N 5.408 -9.790 -3.776 3.193 1.398 1.373 H2 E5G 27 E5G HO2 H10 H 0 1 N Y N 6.646 -7.818 -3.459 1.732 3.290 1.411 HO2 E5G 28 E5G H1 H11 H 0 1 N N N 7.100 -11.409 -3.704 0.901 1.062 2.221 H1 E5G 29 E5G H12 H12 H 0 1 N N N 8.281 -12.686 -1.106 -1.094 -0.692 1.051 H12 E5G 30 E5G H13 H13 H 0 1 N N N 8.956 -12.491 -2.759 -1.429 0.883 1.809 H13 E5G 31 E5G H14 H14 H 0 1 N N N 10.103 -11.709 -0.093 -2.414 1.697 -0.316 H14 E5G 32 E5G H15 H15 H 0 1 N N N 10.921 -12.342 -1.562 -2.079 0.121 -1.074 H15 E5G 33 E5G H16 H16 H 0 1 N N N 10.771 -10.180 -2.651 -3.533 -0.992 0.598 H16 E5G 34 E5G H17 H17 H 0 1 N N N 9.764 -9.527 -1.316 -3.867 0.583 1.357 H17 E5G 35 E5G H18 H18 H 0 1 N N N 11.870 -8.698 -0.778 -4.853 1.397 -0.768 H18 E5G 36 E5G H19 H19 H 0 1 N N N 11.796 -10.204 0.199 -4.518 -0.178 -1.527 H19 E5G 37 E5G H20 H20 H 0 1 N N N 12.993 -10.385 -2.561 -5.971 -1.292 0.145 H20 E5G 38 E5G H21 H21 H 0 1 N N N 13.424 -11.260 -1.053 -6.306 0.283 0.904 H21 E5G 39 E5G H22 H22 H 0 1 N N N 14.988 -9.620 -1.617 -7.984 -0.312 -0.689 H22 E5G 40 # # 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 E5G O2 C2 SING N N 1 E5G C2 C1 SING N N 2 E5G C2 C3 SING N N 3 E5G C1 O5 SING N N 4 E5G C1 O1 SING N N 5 E5G O3 C3 SING N N 6 E5G O5 C5 SING N N 7 E5G O1 C15 SING N N 8 E5G C15 C14 SING N N 9 E5G C3 C4 SING N N 10 E5G C13 C14 SING N N 11 E5G C13 C12 SING N N 12 E5G C11 O11 SING N N 13 E5G C11 C12 SING N N 14 E5G C4 C5 SING N N 15 E5G C4 O4 SING N N 16 E5G C5 C6 SING N N 17 E5G C6 O6 SING N N 18 E5G O6 HO6 SING N N 19 E5G C6 H61 SING N N 20 E5G C6 H62 SING N N 21 E5G C5 H5 SING N N 22 E5G C4 H4 SING N N 23 E5G O4 HO4 SING N N 24 E5G C3 H3 SING N N 25 E5G O3 HO3 SING N N 26 E5G C2 H2 SING N N 27 E5G O2 HO2 SING N N 28 E5G C1 H1 SING N N 29 E5G C15 H12 SING N N 30 E5G C15 H13 SING N N 31 E5G C14 H14 SING N N 32 E5G C14 H15 SING N N 33 E5G C13 H16 SING N N 34 E5G C13 H17 SING N N 35 E5G C12 H18 SING N N 36 E5G C12 H19 SING N N 37 E5G C11 H20 SING N N 38 E5G C11 H21 SING N N 39 E5G O11 H22 SING N N 40 # # 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 E5G SMILES ACDLabs 12.01 "O(CCCCCO)C1OC(C(O)C(O)C1O)CO" E5G InChI InChI 1.03 "InChI=1S/C11H22O7/c12-4-2-1-3-5-17-11-10(16)9(15)8(14)7(6-13)18-11/h7-16H,1-6H2/t7-,8-,9+,10-,11+/m1/s1" E5G InChIKey InChI 1.03 TUXAGTBBQDBLQC-NZFPMDFQSA-N E5G SMILES_CANONICAL CACTVS 3.370 "OCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" E5G SMILES CACTVS 3.370 "OCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" E5G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCO)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" E5G SMILES "OpenEye OEToolkits" 1.7.6 "C(CCO)CCOC1C(C(C(C(O1)CO)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 E5G "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxypentyl alpha-D-glucopyranoside" E5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-oxidanylpentoxy)oxane-3,4,5-triol" E5G "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 5-hydroxypentyl-a-D-glucopyranoside # _pdbx_chem_comp_related.comp_id E5G _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 E5G C1 GLC C1 "Carbohydrate core" 2 E5G C2 GLC C2 "Carbohydrate core" 3 E5G C3 GLC C3 "Carbohydrate core" 4 E5G C4 GLC C4 "Carbohydrate core" 5 E5G C5 GLC C5 "Carbohydrate core" 6 E5G C6 GLC C6 "Carbohydrate core" 7 E5G O1 GLC O1 "Carbohydrate core" 8 E5G O2 GLC O2 "Carbohydrate core" 9 E5G O3 GLC O3 "Carbohydrate core" 10 E5G O4 GLC O4 "Carbohydrate core" 11 E5G O5 GLC O5 "Carbohydrate core" 12 E5G O6 GLC O6 "Carbohydrate core" 13 E5G HO6 GLC HO6 "Carbohydrate core" 14 E5G HO2 GLC HO2 "Carbohydrate core" 15 E5G H1 GLC H1 "Carbohydrate core" 16 E5G H61 GLC H61 "Carbohydrate core" 17 E5G H62 GLC H62 "Carbohydrate core" 18 E5G H5 GLC H5 "Carbohydrate core" 19 E5G H4 GLC H4 "Carbohydrate core" 20 E5G HO4 GLC HO4 "Carbohydrate core" 21 E5G H3 GLC H3 "Carbohydrate core" 22 E5G HO3 GLC HO3 "Carbohydrate core" 23 E5G H2 GLC H2 "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 E5G "CARBOHYDRATE ISOMER" D PDB ? E5G "CARBOHYDRATE RING" pyranose PDB ? E5G "CARBOHYDRATE ANOMER" alpha PDB ? E5G "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 E5G "Create component" 2012-01-11 PDBJ E5G "Other modification" 2020-07-03 RCSB E5G "Modify parent residue" 2020-07-17 RCSB E5G "Modify synonyms" 2020-07-17 RCSB E5G "Modify linking type" 2020-07-17 RCSB E5G "Modify atom id" 2020-07-17 RCSB E5G "Modify component atom id" 2020-07-17 RCSB E5G "Modify leaving atom flag" 2020-07-17 RCSB ##