Chemical Components in the PDB

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AVI : Summary

Code

AVI

One-letter code

X

Molecule name

N,N-dimethyl-L-histidine

Systematic names

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

Formula

C8 H13 N3 O2

Formal charge

0

Molecular weight

183.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N(C)C)Cc1ncnc1
SMILES CACTVS 3.385 CN(C)[CH](Cc1c[nH]cn1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CN(C)C(Cc1c[nH]cn1)C(=O)O
Canonical SMILES CACTVS 3.385 CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O

IUPAC InChI

InChI=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

IUPAC InChI key

IMOBSLOLPCWZKQ-ZETCQYMHSA-N
AVI

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-12

Last modified at

2014-11-28

Status

Released

Obsoleted

Not Assigned