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- ChemComp-IPC: 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLI... -

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Basic information

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

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Chemical information

Composition
Formula: C22H21NO3S / Number of atoms: 48 / Formula weight: 379.472 / Formal charge: 0
Others

1yvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IPC / Model coordinates PDB-ID: 1YVX
History
Create componentMar 2, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(cc1)C)C(C)C)c3ccccc3
CACTVS 3.341CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C

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InChI

InChI 1.03InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

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InChIKey

InChI 1.03LRHXIDOGMBZJFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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