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- ChemComp-1O1: 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1O1
NameName: 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C21H17NO7S / Number of atoms: 47 / Formula weight: 427.427 / Formal charge: 0
Others

4ju3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1O1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JU3
History
Create componentApr 8, 2013
Initial releaseNov 27, 2013
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03ZZUNAJGLWXHEFZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.65-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4ju3:
Crystal structure of hcv ns5b polymerase in complex with compound 8

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