Chemical Components in the PDB

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ZD6 : Summary

Code

ZD6

One-letter code

X

Molecule name

Vandetanib

Synonyms

ZD6474

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

Formula

C22 H24 Br F N4 O2

Formal charge

0

Molecular weight

475.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br
Canonical SMILES CACTVS 3.385 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br

IUPAC InChI

InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

IUPAC InChI key

UHTHHESEBZOYNR-UHFFFAOYSA-N
ZD6

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned