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- ChemComp-HIS: HISTIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: HIS
NameName: histidine

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Chemical information

Composition
Formula: C6H10N3O2 / Number of atoms: 21 / Formula weight: 156.162 / Formal charge: 1
OthersType: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: H / Three letter code: HIS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / ChEBI / Metabolights / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03HNDVDQJCIGZPNO-YFKPBYRVSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-(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

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