Chemical Components in the PDB

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AHG : Summary

Code

AHG

One-letter code

X

Molecule name

2,5-anhydro-1,6-di-O-phosphono-D-glucitol

Synonyms

2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,5-anhydro-1,6-di-O-phosphono-D-glucitol
OpenEye OEToolkits 1.5.0 [(2S,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C6 H14 O11 P2

Formal charge

0

Molecular weight

324.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC1OC(C(O)C1O)COP(=O)(O)O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

IUPAC InChI key

WSMBXSQDFPTODV-JGWLITMVSA-N
AHG

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned