Chemical Components in the PDB

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10N : Summary

Code

10N

One-letter code

X

Molecule name

N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide

Formula

C22 H20 N6 O2 S

Formal charge

0

Molecular weight

432.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C
SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C
Canonical SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C

IUPAC InChI

InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)

IUPAC InChI key

IFWXGGDEGREJOB-UHFFFAOYSA-N
10N

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-23

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned