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- ChemComp-VXR: (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: VXR
NameName: (5Z)-5-[(5-ethyl-2-furyl)methylene]-2-{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one

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Chemical information

Composition
Formula: C18H15FN6O2S / Number of atoms: 43 / Formula weight: 398.414 / Formal charge: 0
Others

2i1r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VXR / Model coordinates PDB-ID: 2I1R
History
Create componentAug 15, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / 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 10.04Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=O)C(\S3)=C\c4oc(cc4)CC
CACTVS 3.341CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c4[nH]nnn4

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SMILES CANONICAL

CACTVS 3.341CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)c4[nH]nnn4

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InChI

InChI 1.03InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

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InChIKey

InChI 1.03BKZOQCGDCHOGOQ-MZLJFPOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(1H-1,2,3,4-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one

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PDB entries

Showing all 1 items

PDB-2i1r:
Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure

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