AVJ

N,N,N-trimethyl-histidine

Created:	2014-12-11
Last modified:	2020-06-05

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17 entries where AVJ is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	30
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	5

2D diagram of AVJ

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Chemical Component Summary
Name	N,N,N-trimethyl-histidine
Synonyms	Hercynine
Systematic Name (OpenEye OEToolkits)	[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
Formula	C₉ H₁₆ N₃ O₂
Molecular Weight	198.242
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Cc1cncn1)[N+](C)(C)C
SMILES	CACTVS	3.385	C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
Canonical SMILES	CACTVS	3.385	C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
InChIKey	InChI	1.03	GPPYTCRVKHULJH-QMMMGPOBSA-O

Related Resource References

Resource Name	Reference
PubChem	440727
ChEBI	CHEBI:67049

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.