Chemical Components in the PDB

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PEA : Summary

Code

PEA

One-letter code

X

Molecule name

2-PHENYLETHYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-phenylethanaminium
OpenEye OEToolkits 1.5.0 phenethylazanium

Formula

C8 H12 N

Formal charge

1

Molecular weight

122.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1ccccc1CC[NH3+]
SMILES CACTVS 3.341 [NH3+]CCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[NH3+]
Canonical SMILES CACTVS 3.341 [NH3+]CCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[NH3+]

IUPAC InChI

InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1

IUPAC InChI key

BHHGXPLMPWCGHP-UHFFFAOYSA-O

Is part of

M60 , 4PK , 2GC
PEA

wwPDB Information

Atom count

21 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned