Chemical Components in the PDB

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6PG : Summary

Code

6PG

One-letter code

X

Molecule name

6-PHOSPHOGLUCONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-O-phosphono-D-gluconic acid
OpenEye OEToolkits 1.5.0 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

Formula

C6 H13 O10 P

Formal charge

0

Molecular weight

276.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

IUPAC InChI key

BIRSGZKFKXLSJQ-SQOUGZDYSA-N
6PG

wwPDB Information

Atom count

30 (17 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

2011-06-04

Status

Released

Obsoleted

Not Assigned