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- ChemComp-08F: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 08F
NameName: 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C27H23ClN6O6S2 / Number of atoms: 65 / Formula weight: 627.091 / Formal charge: 0
Others

3u4r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 08F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U4R
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=S(=O)(Nc1cc(ccc1)S(=O)(=O)NC(=O)c3c(c2cc(Cl)ccc2n3Cc4ccnc(N)c4)C5=CC=CNC5=O)C
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(=O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=CNC5=O
OpenEye OEToolkits 1.7.2CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)NC(=O)c2c(c3cc(ccc3n2Cc4ccnc(c4)N)Cl)C5=CC=CNC5=O

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(=O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=CNC5=O
OpenEye OEToolkits 1.7.2CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)NC(=O)c2c(c3cc(ccc3n2Cc4ccnc(c4)N)Cl)C5=CC=CNC5=O

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InChI

InChI 1.03InChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-4-2-5-19(14-18)42(39,40)33-27(36)25-24(20-6-3-10-31-26(20)35)21-13-17(28)7-8-22(21)34(25)15-16-9-11-30-23(29)12-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36)

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InChIKey

InChI 1.03CDTLONANIBXQJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.21-[(2-azanylpyridin-4-yl)methyl]-5-chloranyl-N-[3-(methylsulfonylamino)phenyl]sulfonyl-3-(2-oxidanylidene-1H-pyridin-3-yl)indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3u4r:
Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides

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