AVI

N,N-dimethyl-L-histidine

Created:	2014-05-12
Last modified:	2014-12-03

Find Related PDB Entry
4 entries where AVI is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	26
Aromatic Bond Count	5

2D diagram of AVI

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N,N-dimethyl-L-histidine
Systematic Name (OpenEye OEToolkits)	(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid
Formula	C₈ H₁₃ N₃ O₂
Molecular Weight	183.208
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	IMOBSLOLPCWZKQ-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	6971285, 440274
ChEBI	CHEBI:16029, CHEBI:57610

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.