Chemical Components in the PDB

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7N5 : Summary

Code

7N5

One-letter code

X

Molecule name

2-Ketohexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-oxidanylidenehexanoic acid

Formula

C6 H10 O3

Formal charge

0

Molecular weight

130.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCC(=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(=O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCC(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

IUPAC InChI key

XNIHZNNZJHYHLC-UHFFFAOYSA-N
7N5

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-23

Last modified at

2023-01-25

Status

Released

Obsoleted

Not Assigned