Chemical Components in the PDB

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HE2 : Summary

Code

HE2

One-letter code

X

Molecule name

HEXAN-1-OL

Systematic names

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

Formula

C6 H14 O

Formal charge

0

Molecular weight

102.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCCC
SMILES CACTVS 3.341 CCCCCCO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCO
Canonical SMILES CACTVS 3.341 CCCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCO

IUPAC InChI

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

IUPAC InChI key

ZSIAUFGUXNUGDI-UHFFFAOYSA-N
HE2

wwPDB Information

Atom count

21 (7 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