Chemical Components in the PDB

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AEF : Summary

Code

AEF

One-letter code

X

Molecule name

4-(2-aminoethyl)phenol

Systematic names

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

Formula

C8 H11 N O

Formal charge

0

Molecular weight

137.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)CCN
SMILES CACTVS 3.341 NCCc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCN)O
Canonical SMILES CACTVS 3.341 NCCc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCN)O

IUPAC InChI

InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

IUPAC InChI key

DZGWFCGJZKJUFP-UHFFFAOYSA-N
AEF

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned