Chemical Components in the PDB

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6RJ : Summary

Code

6RJ

One-letter code

X

Molecule name

4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide

Formula

C19 H12 Cl N5 O3 S2

Formal charge

0

Molecular weight

457.913 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4
SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl

IUPAC InChI

InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)

IUPAC InChI key

XPZRWGQUAVWXIG-UHFFFAOYSA-N
6RJ

wwPDB Information

Atom count

42 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-03

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned