Chemical Components in the PDB

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HSM : Summary

Code

HSM

One-letter code

X

Molecule name

HISTAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1H-imidazol-4-yl)ethanamine
OpenEye OEToolkits 1.5.0 2-(1H-imidazol-4-yl)ethanamine

Formula

C5 H9 N3

Formal charge

0

Molecular weight

111.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(cnc1)CCN
SMILES CACTVS 3.341 NCCc1c[nH]cn1
SMILES OpenEye OEToolkits 1.5.0 c1c(nc[nH]1)CCN
Canonical SMILES CACTVS 3.341 NCCc1c[nH]cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc[nH]1)CCN

IUPAC InChI

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

IUPAC InChI key

NTYJJOPFIAHURM-UHFFFAOYSA-N
HSM

wwPDB Information

Atom count

17 (8 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