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M22 : Summary

Code

M22

One-letter code

X

Molecule name

3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
OpenEye OEToolkits 1.5.0 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

Formula

C21 H13 Cl2 N3 O2

Formal charge

0

Molecular weight

410.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)cc(Cl)c4
SMILES CACTVS 3.341 Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl
Canonical SMILES CACTVS 3.341 Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl

IUPAC InChI

InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)

IUPAC InChI key

WHCLIFOVZDANCU-UHFFFAOYSA-N
M22

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned