Chemical Components in the PDB

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2EY : Summary

Code

2EY

One-letter code

X

Molecule name

4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one
OpenEye OEToolkits 1.7.6 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1H-quinolin-2-one

Formula

C19 H15 Cl N4 O2

Formal charge

0

Molecular weight

366.801 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)C)=C4
SMILES CACTVS 3.385 C[CH](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 CC(c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4
Canonical SMILES CACTVS 3.385 C[C@@H](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4

IUPAC InChI

InChI=1S/C19H15ClN4O2/c1-12(17-11-24(23-22-17)14-8-6-13(20)7-9-14)26-18-10-19(25)21-16-5-3-2-4-15(16)18/h2-12H,1H3,(H,21,25)/t12-/m1/s1

IUPAC InChI key

LFRJWANYLNAGSH-GFCCVEGCSA-N
2EY

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-03

Last modified at

2013-12-27

Status

Released

Obsoleted

Not Assigned