Chemical Components in the PDB

pdbe.org/chem
spacer

1HU : Summary

Code

1HU

One-letter code

X

Molecule name

2-(1H-indol-3-yl)-N-methylethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1H-indol-3-yl)-N-methylethanamine
OpenEye OEToolkits 1.7.6 2-(1H-indol-3-yl)-N-methyl-ethanamine

Formula

C11 H14 N2

Formal charge

0

Molecular weight

174.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc2c1c(cn2)CCNC
SMILES CACTVS 3.370 CNCCc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.7.6 CNCCc1c[nH]c2c1cccc2
Canonical SMILES CACTVS 3.370 CNCCc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCCc1c[nH]c2c1cccc2

IUPAC InChI

InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

IUPAC InChI key

NCIKQJBVUNUXLW-UHFFFAOYSA-N
1HU

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-07

Last modified at

2014-01-24

Status

Released

Obsoleted

Not Assigned