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- ChemComp-JPC: 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CAR... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JPC
NameName: 3-[(2,4-dichlorobenzoyl)(isopropyl)amino]-5-phenylthiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C21H17Cl2NO3S / Number of atoms: 45 / Formula weight: 434.336 / Formal charge: 0
Others

1yvz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JPC / Model coordinates PDB-ID: 1YVZ
History
Create componentMar 2, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / 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 10.04O=C(O)c2sc(cc2N(C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3
CACTVS 3.341CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0CC(C)N(c1cc(sc1C(=O)O)c2ccccc2)C(=O)c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)

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InChIKey

InChI 1.03UKNZREOUDLFUFF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(2,4-dichlorophenyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.03-[(2,4-dichlorophenyl)carbonyl-propan-2-yl-amino]-5-phenyl-thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1yvz:
Hepatitis C Virus RNA Polymerase Genotype 2a In Complex With Non- Nucleoside Analogue Inhibitor

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