ChemComp-KOT: 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole

Basic information

• Entry: Database: PDB chemical components / ID: KOT
• Name: Name: 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole; Synonyms: 1-beta-D-glucosyl-4-phenyl-1H-1,2,3-triazole; 1-D-glucosyl-4-phenyl-1H-1,2,3-triazole

Chemical information

Composition

Formula: C₁₄H₁₇N₃O₅ / Number of atoms: 39 / Formula weight: 307.302 / Formal charge: 0

Others

3g2h

Type: D-saccharide / PDB classification: ATOMS / Three letter code: KOT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G2H

History

Create component	Feb 5, 2009
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 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 / BindingDB / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: n1nn(cc1c2ccccc2)C3OC(C(O)C(O)C3O)CO
• CACTVS 3.341: OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3ccccc3
• OpenEye OEToolkits 1.5.0: c1ccc(cc1)c2cn(nn2)C3C(C(C(C(O3)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.341: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccccc3
• OpenEye OEToolkits 1.5.0: c1ccc(cc1)c2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2/t10-,11-,12+,13-,14-/m1/s1

InChIKey

• InChI 1.03: SLCZDPXCZLKLKY-RKQHYHRCSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
• OpenEye OEToolkits 1.5.0: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-3g2h:
Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazoles in complex with glycogen phosphorylase