Chemical Components in the PDB

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8YV : Summary

Code

8YV

One-letter code

X

Molecule name

2-keto-D-gluconic acid

Synonyms

(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
D-fructosonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 D-fructosonic acid
OpenEye OEToolkits 2.0.6 (3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexanoic acid

Formula

C6 H10 O7

Formal charge

0

Molecular weight

194.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(CO)O)(O)C(C(C(=O)O)=O)O
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)C(=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(C(C(C(C(=O)C(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1

IUPAC InChI key

VBUYCZFBVCCYFD-JJYYJPOSSA-N
8YV

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-21

Last modified at

2020-06-24

Status

Released

Obsoleted

Not Assigned