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- ChemComp-VR1: (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: VR1
NameName: (2S)-2-({(5Z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide

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Chemical information

Composition
Formula: C24H19FN4O7S2 / Number of atoms: 57 / Formula weight: 558.559 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VR1 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 8, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 10.04O=C(NS(=O)(=O)c1ccc([N+]([O-])=O)cc1)C(NC2=NC(=O)C(\S2)=C\c3oc(cc3)CC)c4ccc(F)cc4
CACTVS 3.341CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(=O)N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CCc1oc(cc1)\C=C\2SC(=NC\2=O)N[C@H](C(=O)N[S](=O)(=O)c3ccc(cc3)[N+]([O-])=O)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)NS(=O)(=O)c4ccc(cc4)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C24H19FN4O7S2/c1-2-17-9-10-18(36-17)13-20-22(30)27-24(37-20)26-21(14-3-5-15(25)6-4-14)23(31)28-38(34,35)19-11-7-16(8-12-19)29(32)33/h3-13,21H,2H2,1H3,(H,28,31)(H,26,27,30)/b20-13-/t21-/m0/s1

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InChIKey

InChI 1.03RNPVTWTZIDCHEC-MSTPFNHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-({(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]ethanamide
OpenEye OEToolkits 1.5.0(2S)-2-[[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino]-2-(4-fluorophenyl)-N-(4-nitrophenyl)sulfonyl-ethanamide

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PDB entries

Showing all 1 items

PDB-2o5d:
Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study

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