PDB Chemical Component IHH

Ideal Model

Chemical Description

Name [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
Formula C22 H19 N7
Formal charge 0
Molecular weight 381.433 g/mol
Component type NON-POLYMER

Chemical features

Atom count 48
Chiral atom count 0
Bond count 52
Aromatic bond count 22

Chemical Identifiers

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

Chemical Descriptors

Stereo SMILES (CACTVS) N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
SMILES (CACTVS) N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
Stereo SMILES (OpenEye) c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5
InChI descriptor InChI=1/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)/f/h24,26,28H
InChIKey descriptor NVMCVWOODOWOLT-RIICRPDECZ

Status Information

Last modified 2008-12-05
Created 2008-12-02
Release status REL
Model PDB code 3F6X
Processing site RCSB