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- ChemComp-JT1: (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-flu... -

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Basic information

EntryDatabase: PDB chemical components / ID: JT1
NameName: (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide

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Chemical information

Composition
Formula: C28H23F7N6O4S2 / Number of atoms: 70 / Formula weight: 704.639 / Formal charge: 0
Others

3vqs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JT1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VQS
History
Create componentApr 11, 2012
External linksUniChem / ChemSpider / ChEMBL / CompTox / DrugBank / Nikkaji / 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 12.01FC(F)(F)Oc1ccc(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F)(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6
CACTVS 3.370Fc1cc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(CC2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6

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SMILES CANONICAL

CACTVS 3.370Fc1cc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6

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InChI

InChI 1.03InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1

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InChIKey

InChI 1.03JQLOVYLALGSISI-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
OpenEye OEToolkits 1.7.6(2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3vqs:
Crystal structure of HCV NS5B RNA polymerase with a novel piperazine inhibitor

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