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- ChemComp-PVH: HISTIDINE-METHYL-ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: PVH
NameName: histidine-methyl-ester

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Chemical information

Composition
Formula: C7H12N3O2 / Number of atoms: 24 / Formula weight: 170.189 / Formal charge: 1
Others

HIS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: H / Three letter code: PVH / Parent comp.: HIS
History
Create componentApr 2, 2001
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / 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(OC)C(N)Cc1cnc[nH+]1
CACTVS 3.341COC(=O)[CH](N)Cc1c[nH]c[nH+]1
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1c[nH]c[nH+]1)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1

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InChIKey

InChI 1.03BXRMEWOQUXOLDH-LURJTMIESA-O

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SYSTEMATIC NAME

ACDLabs 10.04methyl 3-(1H-imidazol-3-ium-4-yl)-L-alaninate
OpenEye OEToolkits 1.5.0methyl (2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoate

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PDB entries

Showing all 3 items

PDB-1ibv:
STRUCTURE OF THE D53,54N MUTANT OF HISTIDINE DECARBOXYLASE BOUND WITH HISTIDINE METHYL ESTER AT-170 C

PDB-1ibw:
STRUCTURE OF THE D53,54N MUTANT OF HISTIDINE DECARBOXYLASE BOUND WITH HISTIDINE METHYL ESTER AT 25 C

PDB-4e1o:
Human histidine decarboxylase complex with Histidine methyl ester (HME)

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