YEL

5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile

Created:	2023-06-13
Last modified:	2024-12-18

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1 entries where YEL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	11

2D diagram of YEL

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Chemical Component Summary
Name	5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
Systematic Name (OpenEye OEToolkits)	5-~{tert}-butyl-2-chloranyl-4-[(7-methyl-8-oxidanylidene-5,6-dihydroimidazo[1,5-a]pyrazin-3-yl)methoxy]benzenecarbonitrile
Formula	C₁₉ H₂₁ Cl N₄ O₂
Molecular Weight	372.849
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc2C(=O)N(C)CCn21
SMILES	CACTVS	3.385	CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc2C1=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc3n2CCN(C3=O)C)Cl)C#N
Canonical SMILES	CACTVS	3.385	CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc2C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc3n2CCN(C3=O)C)Cl)C#N
InChI	InChI	1.06	InChI=1S/C19H21ClN4O2/c1-19(2,3)13-7-12(9-21)14(20)8-16(13)26-11-17-22-10-15-18(25)23(4)5-6-24(15)17/h7-8,10H,5-6,11H2,1-4H3
InChIKey	InChI	1.06	ZDLQARWVZPMLEH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172635902

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.