Chemical Components in the PDB

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A1Y : Summary

Code

A1Y

One-letter code

X

Molecule name

4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
OpenEye OEToolkits 2.0.6 4,6-dimethyl-2-morpholin-4-yl-pyridine-3-carbonitrile

Formula

C12 H15 N3 O

Formal charge

0

Molecular weight

217.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(c1c(C#N)c(C)cc(C)n1)CCOCC2
SMILES CACTVS 3.385 Cc1cc(C)c(C#N)c(n1)N2CCOCC2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1C#N)N2CCOCC2)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c(C#N)c(n1)N2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1C#N)N2CCOCC2)C

IUPAC InChI

InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3

IUPAC InChI key

LUTZBWBXBMVIOV-UHFFFAOYSA-N
A1Y

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned