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Summary Geometry Related PDB entries

YM8

Summary

Name:	(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
Formula:	C19 H19 Cl N6 O
Formal charge:	0
Formula weight:	382.847 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(8-chloroisoquinolin-3-yl)amino]-3-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}pyrazine-2-carbonitrile
OpenEye OEToolkits	1.9.2	5-[(8-chloranylisoquinolin-3-yl)amino]-3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-pyrazine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)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
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
SMILES	CACTVS	3.385	C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
SMILES	OpenEye OEToolkits	1.9.2	CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N

222415

PDB entries from 2024-07-10

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