Chemical Components in the PDB

pdbe.org/chem
spacer

IRE : Summary

Code

IRE

One-letter code

X

Molecule name

Gefitinib

Systematic names

ProgramVersionName
ACDLabs 10.04 3-chloro-4-fluoro-N-[(4Z)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4(1H)-ylidene]aniline
OpenEye OEToolkits 1.5.0 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-1H-quinazolin-4-imine

Formula

C22 H24 Cl F N4 O3

Formal charge

0

Molecular weight

446.902 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4ccc(\N=C3/N=CNc2c3cc(OCCCN1CCOCC1)c(OC)c2)cc4Cl
SMILES CACTVS 3.341 COc1cc2NC=NC(=Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(cc1OCCCN3CCOCC3)C(=Nc4ccc(c(c4)Cl)F)N=CN2
Canonical SMILES CACTVS 3.341 COc1cc2NC=NC(=Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2

IUPAC InChI

InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

IUPAC InChI key

XGALLCVXEZPNRQ-UHFFFAOYSA-N
IRE

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-25

Last modified at

2014-10-07

Status

Released

Obsoleted

Not Assigned