Chemical Components in the PDB

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PE9 : Summary

Code

PE9

One-letter code

X

Molecule name

PENTAN-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 pentan-1-ol
OpenEye OEToolkits 1.5.0 pentan-1-ol

Formula

C5 H12 O

Formal charge

0

Molecular weight

88.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCC
SMILES CACTVS 3.341 CCCCCO
SMILES OpenEye OEToolkits 1.5.0 CCCCCO
Canonical SMILES CACTVS 3.341 CCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCO

IUPAC InChI

InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

IUPAC InChI key

AMQJEAYHLZJPGS-UHFFFAOYSA-N
PE9

wwPDB Information

Atom count

18 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned