Chemical Components in the PDB

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IHH : Summary

Code

IHH

One-letter code

X

Molecule name

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
OpenEye OEToolkits 1.5.0 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]ethanenitrile

Formula

C22 H19 N7

Formal charge

0

Molecular weight

381.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5
SMILES CACTVS 3.341 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5
Canonical SMILES CACTVS 3.341 N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5

IUPAC InChI

InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)

IUPAC InChI key

NVMCVWOODOWOLT-UHFFFAOYSA-N
IHH

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned