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- ChemComp-ZVV: N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZVV
NameName: N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C22H23F3N4O2S / Number of atoms: 55 / Formula weight: 464.504 / Formal charge: 0
Others

4bfv

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZVV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BFV
History
Create componentMar 22, 2013
Initial releaseMay 15, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccccc2C)n3C)C
CACTVS 3.385C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
OpenEye OEToolkits 1.9.2Cc1ccccc1OCCSc2nnc(n2C)C(C)NC(=O)c3ccccc3C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C
OpenEye OEToolkits 1.9.2Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)/t15-/m0/s1

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InChIKey

InChI 1.03AERPCBWEQRGXHO-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.9.2N-[(1S)-1-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-4bfv:
Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1d) and phosphate

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