Chemical Components in the PDB

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IRE : Summary

Code

IRE

One-letter code

X

Molecule name

Gefitinib

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

Formula

C22 H24 Cl F N4 O3

Formal charge

0

Molecular weight

446.902 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
SMILES CACTVS 3.385 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
Canonical SMILES CACTVS 3.385 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

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

2024-03-19

Status

Released

Obsoleted

Not Assigned