Chemical Components in the PDB

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YM8 : Summary

Code

YM8

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C19 H19 Cl N6 O

Formal charge

0

Molecular weight

382.847 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

SRBJWIBAMIKCMV-GFCCVEGCSA-N
YM8

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned