Chemical Components in the PDB

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Z27 : Summary

Code

Z27

One-letter code

X

Molecule name

2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 11.02 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.6.1 2-chloro-N-[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

Formula

C20 H10 Cl3 F3 N2 O2 S3

Formal charge

0

Molecular weight

569.855 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c4
SMILES CACTVS 3.352 FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl
Canonical SMILES CACTVS 3.352 FC(F)(F)c1ccc(c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)cc4n3)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl

IUPAC InChI

InChI=1S/C20H10Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,28H

IUPAC InChI key

BYUHFXVHEGWPSE-UHFFFAOYSA-N
Z27

wwPDB Information

Atom count

43 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned