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- ChemComp-08E: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 08E
NameName: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C20H15ClN4O3 / Number of atoms: 43 / Formula weight: 394.811 / Formal charge: 0
Others

3u4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 08E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U4O
History
Create componentOct 13, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=C4NC=CC=C4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3
CACTVS 3.370Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O

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SMILES CANONICAL

CACTVS 3.370Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O

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InChI

InChI 1.03InChI=1S/C20H15ClN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)

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InChIKey

InChI 1.03XPHRQEMVNFKEIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.7.21-[(2-azanylpyridin-4-yl)methyl]-5-chloranyl-3-(2-oxidanylidene-1H-pyridin-3-yl)indole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3u4o:
Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides

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