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- ChemComp-8XM: 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiad... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XM
NameName: 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C29H24FN5O4S / Number of atoms: 64 / Formula weight: 557.595 / Formal charge: 0
Others

5pzo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PZO
History
Create componentMar 17, 2017
Initial releaseMay 10, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(cccc(c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc3)oc(c4ccc(cc4)F)c5C(NC)=O
CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6CC(C)(C(=O)Nc1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o4)c5ccc(cc5)F)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6CC(C)(C(=O)Nc1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o4)c5ccc(cc5)F)C(=O)NC

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InChI

InChI 1.03InChI=1S/C29H24FN5O4S/c1-29(2,27(38)33-28-35-32-15-40-28)34-25(36)19-6-4-5-17(13-19)18-9-12-22-21(14-18)23(26(37)31-3)24(39-22)16-7-10-20(30)11-8-16/h4-15H,1-3H3,(H,31,37)(H,34,36)(H,33,35,38)

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InChIKey

InChI 1.03XZMBOYQAHQFYNQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.62-(4-fluorophenyl)-~{N}-methyl-5-[3-[[2-methyl-1-oxidanylidene-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5pzo:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE C316N IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-5-[3-({2-METHYL-1-OXO-1-[(1,3,4-THIADIAZOL-2-YL)AMINO]PROPAN-2-YL}CARBAMOYL)PHENYL]-1-BENZOFURAN-3-CARBOXAMIDE

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