YM8

(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE

Created:	2011-06-06
Last modified:	2014-09-05

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1 entries where YM8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	17

2D diagram of YM8

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Chemical Component Summary
Name	(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
Systematic Name (OpenEye OEToolkits)	5-[(8-chloranylisoquinolin-3-yl)amino]-3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-pyrazine-2-carbonitrile
Formula	C₁₉ H₁₉ Cl N₆ O
Molecular Weight	382.847
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N
SMILES	CACTVS	3.385	C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
SMILES	OpenEye OEToolkits	1.9.2	CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
Canonical SMILES	CACTVS	3.385	C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
InChI	InChI	1.03	InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
InChIKey	InChI	1.03	SRBJWIBAMIKCMV-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1928705
PubChem	44203948
ChEMBL	CHEMBL1928705

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.