ChemComp-YX1: 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-g...

Basic information

• Entry: Database: PDB chemical components / ID: YX1
• Name: Name: 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose; Synonyms: 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose

Chemical information

Composition

Formula: C₈H₁₇N₃O₇ / Number of atoms: 35 / Formula weight: 267.236 / Formal charge: 0

Others

2vur

Type: D-saccharide / PDB classification: ATOMS / Three letter code: YX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VUR

History

Create component	May 29, 2008
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 / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(NC1C(O)C(O)C(OC1O)CO)N(NO)C
• CACTVS 3.341: CN(NO)C(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: CN(C(=O)NC1C(C(C(OC1O)CO)O)O)NO

SMILES CANONICAL

• CACTVS 3.341: CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.5.0: CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)NO

InChI

• InChI 1.03: InChI=1S/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,10,12-15,17H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1

InChIKey

• InChI 1.03: LUNQAAUVSFIVKD-NYMZXIIRSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose
• OpenEye OEToolkits 1.5.0: 1-(hydroxyamino)-1-methyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

PDB entries

Showing all 1 items

PDB-2vur:
Chemical dissection of the link between Streptozotocin, O-GlcNAc and pancreatic cell death