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- ChemComp-AG0: (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: AG0
NameName: (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
Commentinhibitor*YM

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Chemical information

Composition
Formula: C29H37N5O3 / Number of atoms: 74 / Formula weight: 503.636 / Formal charge: 0
Others

3frz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FRZ
History
Create componentJan 12, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C)C)CCc5cc(nc(c5)CC)CC
CACTVS 3.341CCc1cc(CC[C]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1
OpenEye OEToolkits 1.5.0CCc1cc(cc(n1)CC)CCC2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5

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SMILES CANONICAL

CACTVS 3.341CCc1cc(CC[C@@]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1
OpenEye OEToolkits 1.5.0CCc1cc(cc(n1)CC)CC[C@@]2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5

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InChI

InChI 1.03InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1

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InChIKey

InChI 1.03SLVAPEZTBDBAPI-GDLZYMKVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits 1.5.0(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5H-pyran-2-one

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PDB entries

Showing all 1 items

PDB-3frz:
Crystal Structure of HCV NS5B RNA polymerase in complex with PF868554

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