Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

IZA : Summary

Code

IZA

One-letter code

X

Molecule name

2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benzo[h]imidazo[4,5-f]isoquinolin-7-one

Formula

C18 H16 F N3 O

Formal charge

0

Molecular weight

309.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
SMILES CACTVS 3.341 CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
Canonical SMILES CACTVS 3.341 CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3

IUPAC InChI

InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

IUPAC InChI key

VNDWQCSOSCCWIP-UHFFFAOYSA-N
IZA

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned