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- ChemComp-VWS: 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: VWS
NameName: 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid

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Chemical information

Composition
Formula: C16H12ClNO5S / Number of atoms: 36 / Formula weight: 365.788 / Formal charge: 0
Others

3vws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VWS
History
Create componentSep 12, 2012
Initial releaseFeb 22, 2013
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)cc3)cc2c1C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)C(=O)O

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03UZVVWRBCUSWUON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits 1.7.65-[(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3vws:
Dengue serotype 3 RNA-dependent RNA polymerase bound to NITD-107

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