Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O6Y : Summary

Code

O6Y

One-letter code

X

Molecule name

2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
OpenEye OEToolkits 2.0.7 2-methyl-4-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)phenoxy]benzenecarbonitrile

Formula

C20 H20 N2 O3

Formal charge

0

Molecular weight

336.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3
SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3
Canonical SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3

IUPAC InChI key

QOJWBEUMAJACBY-UHFFFAOYSA-N
O6Y

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-14

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned