ChemComp-5QP: (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alp...

Basic information

• Entry: Database: PDB chemical components / ID: 5QP
• Name: Name: (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside; Synonyms: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida

Chemical information

Composition

Formula: C₁₃H₂₄O₁₀ / Number of atoms: 47 / Formula weight: 340.324 / Formal charge: 0

Others

5emy

GLC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 5QP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EMY / Parent comp.: GLC

History

Create component	Nov 10, 2015
Initial release	Jul 6, 2016
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.4: C1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)CO)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 2.0.4: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O

InChI

• InChI 1.03: InChI=1S/C13H24O10/c14-2-4-5(16)1-6(17)8(18)12(4)23-13-11(21)10(20)9(19)7(3-15)22-13/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13+/m0/s1

InChIKey

• InChI 1.03: POWCVSWKDOOEBI-FELRGSJNSA-N

PDB entries

Showing all 2 items

PDB-5emy:
Human Pancreatic Alpha-Amylase in complex with the mechanism based inactivator glucosyl epi-cyclophellitol

PDB-6yq9:
Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor