Chemical Components in the PDB

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1CN : Summary

Code

1CN

One-letter code

X

Molecule name

5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 1.5.0 5-[(4-amino-3-chloro-5-fluoro-phenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

Formula

C8 H7 Cl F N5 O4 S3

Formal charge

0

Molecular weight

387.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(Cl)c2)N
SMILES CACTVS 3.341 Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)

IUPAC InChI key

HOLJYLOVIHBQHO-UHFFFAOYSA-N
1CN

wwPDB Information

Atom count

29 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned