Chemical Components in the PDB

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HKM : Summary

Code

HKM

One-letter code

X

Molecule name

2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
OpenEye OEToolkits 2.0.6 2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl]oxybenzenecarbonitrile

Formula

C16 H12 N4 O S

Formal charge

0

Molecular weight

308.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3
SMILES CACTVS 3.385 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N
Canonical SMILES CACTVS 3.385 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N

IUPAC InChI

InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)

IUPAC InChI key

KPJJEXKLZAXHEE-UHFFFAOYSA-N
HKM

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-09

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned