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- ChemComp-054: 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 054
NameName: 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C22H14F3N5O4S / Number of atoms: 49 / Formula weight: 501.438 / Formal charge: 0
Others

3ske

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 54 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SKE
History
Create componentJun 29, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5
CACTVS 3.370Nc1cc(Cn2c3ccc(cc3c(N4C(=O)Nc5cscc5C4=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)N4C(=O)c5cscc5NC4=O

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SMILES CANONICAL

CACTVS 3.370Nc1cc(Cn2c3ccc(cc3c(N4C(=O)Nc5cscc5C4=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)N4C(=O)c5cscc5NC4=O

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InChI

InChI 1.03InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)

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InChIKey

InChI 1.03DKKCMDSCGHLOLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.7.21-[(2-azanylpyridin-4-yl)methyl]-3-[2,4-bis(oxidanylidene)-1H-thieno[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)indole-2-carboxylic acid

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PDB entries

Showing all 1 items

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

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