Chemical Components in the PDB

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PNH : Summary

Code

PNH

One-letter code

X

Molecule name

pentan-2-one

Systematic names

ProgramVersionName
ACDLabs 10.04 pentan-2-one
OpenEye OEToolkits 1.5.0 pentan-2-one

Formula

C5 H10 O

Formal charge

0

Molecular weight

86.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)CCC
SMILES CACTVS 3.341 CCCC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)C
Canonical SMILES CACTVS 3.341 CCCC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)C

IUPAC InChI

InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

IUPAC InChI key

XNLICIUVMPYHGG-UHFFFAOYSA-N
PNH

wwPDB Information

Atom count

16 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned