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- ChemComp-CCT: 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CCT
NameName: 5-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C19H14N2O4S2 / Number of atoms: 41 / Formula weight: 398.455 / Formal charge: 0
Others

2d3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCT / Model coordinates PDB-ID: 2D3U
History
Create componentOct 6, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)c2sc(cc2NS(=O)(=O)c1ccccc1C)c3ccc(C#N)cc3
CACTVS 3.341Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N
OpenEye OEToolkits 1.5.0Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.341Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N
OpenEye OEToolkits 1.5.0Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)C#N

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InChI

InChI 1.03InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)

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InChIKey

InChI 1.03RYXAHMSZLLIPRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.05-(4-cyanophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2d3u:
X-ray crystal structure of hepatitis C virus RNA dependent RNA polymerase in complex with non-nucleoside analogue inhibitor

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