ChemComp-A6P: 6-O-phosphono-alpha-D-allopyranose

Basic information

• Entry: Database: PDB chemical components / ID: A6P
• Name: Name: 6-O-phosphono-alpha-D-allopyranose; Synonyms: 6-O-phosphono-alpha-D-allose; 6-O-phosphono-D-allose; 6-O-phosphono-allose

Chemical information

Composition

Formula: C₆H₁₃O₉P / Number of atoms: 29 / Formula weight: 260.136 / Formal charge: 0

Others

2vvo

AFD

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: A6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VVO / Parent comp.: AFD

History

Create component	Jun 10, 2008
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	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

• ACDLabs 10.04: O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
• CACTVS 3.341: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.341: O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O
• OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

InChIKey

• InChI 1.03: NBSCHQHZLSJFNQ-UKFBFLRUSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 6-O-phosphono-alpha-D-allopyranose
• OpenEye OEToolkits 1.5.0: [(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: a-D-Allp6PO3

PDB entries

Showing all 1 items

PDB-2vvo:
Crystal structure of Mycobacterium tuberculosis ribose-5-phosphate isomerase B in complex with alpha d-allose 6-phosphate