Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HIS : Summary

Code

HIS

One-letter code

H

Molecule name

HISTIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(1H-imidazol-3-ium-4-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoic acid

Formula

C6 H10 N3 O2

Formal charge

1

Molecular weight

156.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1cnc[nH+]1
SMILES CACTVS 3.341 N[CH](Cc1c[nH]c[nH+]1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c([nH+]c[nH]1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1

IUPAC InChI key

HNDVDQJCIGZPNO-YFKPBYRVSA-O
HIS

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned