Chemical Components in the PDB

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TSS : Summary

Code

TSS

One-letter code

X

Molecule name

2-(1H-INDOL-3-YL)ETHANAMINE

Synonyms

TRYPTAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1H-indol-3-yl)ethanamine
OpenEye OEToolkits 1.5.0 2-(1H-indol-3-yl)ethanamine

Formula

C10 H12 N2

Formal charge

0

Molecular weight

160.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cccc2c1c(cn2)CCN
SMILES CACTVS 3.341 NCCc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCN
Canonical SMILES CACTVS 3.341 NCCc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CCN

IUPAC InChI

InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

IUPAC InChI key

APJYDQYYACXCRM-UHFFFAOYSA-N
TSS

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned