|
IRE : Summary
Code
|
IRE
|
One-letter code
|
X
|
Molecule name
|
Gefitinib
|
Systematic names
|
|
Formula
|
C22 H24 Cl F N4 O3
|
Formal charge
|
0
|
Molecular weight
|
446.902 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|