Chemical Components in the PDB

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VWS : Summary

Code

VWS

One-letter code

X

Molecule name

5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylic acid

Formula

C16 H12 Cl N O5 S

Formal charge

0

Molecular weight

365.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)S(=O)(=O)Nc3cc2c(oc(c2C(=O)O)C)cc3
SMILES CACTVS 3.370 Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)cc3)cc2c1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)cc3)cc2c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)C(=O)O

IUPAC InChI

InChI=1S/C16H12ClNO5S/c1-9-15(16(19)20)13-8-11(4-7-14(13)23-9)18-24(21,22)12-5-2-10(17)3-6-12/h2-8,18H,1H3,(H,19,20)

IUPAC InChI key

UZVVWRBCUSWUON-UHFFFAOYSA-N
VWS

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-12

Last modified at

2013-02-22

Status

Released

Obsoleted

Not Assigned