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- ChemComp-053: 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 053
NameName: 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C21H15F3N4O3 / Number of atoms: 46 / Formula weight: 428.364 / Formal charge: 0
Others

3ska

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SKA
History
Create componentJun 28, 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 12.01FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
CACTVS 3.370Nc1cc(Cn2c3ccc(cc3c(C4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O

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SMILES CANONICAL

CACTVS 3.370Nc1cc(Cn2c3ccc(cc3c(C4=CC=CNC4=O)c2C(O)=O)C(F)(F)F)ccn1
OpenEye OEToolkits 1.7.2c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O

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InChI

InChI 1.03InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)

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InChIKey

InChI 1.03CNFSTRPHYZHTGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3ska:
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles

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