Chemical Components in the PDB

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2BI : Summary

Code

2BI

One-letter code

X

Molecule name

2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 2,4,5-tris(chloranyl)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

Formula

C10 H7 Cl3 N2 O3 S

Formal charge

0

Molecular weight

341.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl
SMILES CACTVS 3.370 Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl
Canonical SMILES CACTVS 3.370 Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl

IUPAC InChI

InChI=1S/C10H7Cl3N2O3S/c1-5-2-10(14-18-5)15-19(16,17)9-4-7(12)6(11)3-8(9)13/h2-4H,1H3,(H,14,15)

IUPAC InChI key

HFFXLYHRNRKAPM-UHFFFAOYSA-N
2BI

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-06

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned