Chemical Components in the PDB

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AEH : Summary

Code

AEH

One-letter code

X

Molecule name

4-(2-aminoethyl)-2-ethylphenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-aminoethyl)-2-ethylphenol
OpenEye OEToolkits 1.5.0 4-(2-aminoethyl)-2-ethyl-phenol

Formula

C10 H15 N O

Formal charge

0

Molecular weight

165.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1CC)CCN
SMILES CACTVS 3.341 CCc1cc(CCN)ccc1O
SMILES OpenEye OEToolkits 1.5.0 CCc1cc(ccc1O)CCN
Canonical SMILES CACTVS 3.341 CCc1cc(CCN)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cc(ccc1O)CCN

IUPAC InChI

InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3

IUPAC InChI key

LDAFQVRTSOETPE-UHFFFAOYSA-N
AEH

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned