Chemical Components in the PDB

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08S : Summary

Code

08S

One-letter code

X

Molecule name

3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-chloro-6-fluoro-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-1-benzothiophene-2-carboxamide

Formula

C22 H20 Cl F N4 O3 S3

Formal charge

0

Molecular weight

539.066 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1
SMILES OpenEye OEToolkits 1.6.1 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl
Canonical SMILES CACTVS 3.352 CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl

IUPAC InChI

InChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)

IUPAC InChI key

XDXFUKUYVISSEI-UHFFFAOYSA-N
08S

wwPDB Information

Atom count

54 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned