Chemical Components in the PDB

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CBC : Summary

Code

CBC

One-letter code

X

Molecule name

N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N'-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide
OpenEye OEToolkits 1.5.0 5-chloro-N'-[2-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carbohydrazide

Formula

C16 H10 Cl F3 N2 O4 S

Formal charge

0

Molecular weight

418.775 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c3oc2ccc(Cl)cc2c3
SMILES CACTVS 3.341 FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl
Canonical SMILES CACTVS 3.341 FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl

IUPAC InChI

InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)

IUPAC InChI key

ZLQBZYKAQQWOTK-UHFFFAOYSA-N
CBC

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned