ChemComp-0NZ: 2-deoxy-6-O-phosphono-beta-D-glucopyranose

Basic information

• Entry: Database: PDB chemical components / ID: 0NZ
• Name: Name: 2-deoxy-6-O-phosphono-beta-D-glucopyranose; Synonyms: 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose; 2-deoxy-beta-D-glucopyranose 6-phosphate

Chemical information

Composition

Formula: C₆H₁₃O₈P / Number of atoms: 28 / Formula weight: 244.136 / Formal charge: 0

Others

4f9o

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: 0NZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F9O

History

Create component	Aug 17, 2012
Modify synonyms	Aug 20, 2012
Initial release	Jun 12, 2013
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	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 / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OCC1OC(O)CC(O)C1O
• CACTVS 3.370: O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)O1
• OpenEye OEToolkits 1.7.6: C1C(C(C(OC1O)COP(=O)(O)O)O)O

SMILES CANONICAL

• CACTVS 3.370: O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1
• OpenEye OEToolkits 1.7.6: C1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1

InChIKey

• InChI 1.03: UQJFZAAGZAYVKZ-KAZBKCHUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose
• OpenEye OEToolkits 1.7.6: [(2R,3S,4R,6R)-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: b-D-2-deoxy-Glcp6PO3

PDB entries

Showing all 1 items

PDB-4f9o:
Crystal Structure of recombinant human Hexokinase type I with 2-deoxy-Glucose 6-Phosphate