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- ChemComp-AVI: N,N-dimethyl-L-histidine -

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Basic information

EntryDatabase: PDB chemical components / ID: AVI
NameName: N,N-dimethyl-L-histidine

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Chemical information

Composition
Formula: C8H13N3O2 / Number of atoms: 26 / Formula weight: 183.208 / Formal charge: 0
Others

4pin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PIN
History
Create componentMay 12, 2014
Modify descriptorSep 5, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / SureChEMBL / ZINC / 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 12.01O=C(O)C(N(C)C)Cc1ncnc1
CACTVS 3.385CN(C)[CH](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 1.9.2CN(C)C(Cc1c[nH]cn1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 1.9.2CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1

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InChIKey

InChI 1.03IMOBSLOLPCWZKQ-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-L-histidine
OpenEye OEToolkits 1.9.2(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid

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PDB entries

Showing all 4 items

PDB-4pin:
Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N-dimethylhistidine

PDB-4pio:
Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N-dimethylhistidine and SAH

PDB-4x8d:
Ergothioneine-biosynthetic sulfoxide synthase EgtB in complex with N,N-dimethyl-histidine and gamma-glutamyl-cysteine

PDB-8vil:
EgtB-IV from Crocosphaera subtropica, an ergothioneine-biosynthetic type IV sulfoxide synthase in complex with N,N-dimethyl-histidine

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