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- ChemComp-LTS: 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: LTS
NameName: 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine

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Chemical information

Composition
Formula: C21H16F3N5O3S / Number of atoms: 49 / Formula weight: 475.444 / Formal charge: 0
Others

4lts

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LTS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LTS
History
Create componentAug 15, 2013
Initial releaseDec 25, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)Nc3ccncc3
CACTVS 3.385FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=NC#N)Nc3ccncc3)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)/Nc3ccncc3)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)

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InChIKey

InChI 1.03OSHZYJJYBZWSLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
OpenEye OEToolkits 1.7.62-cyano-1-pyridin-4-yl-3-[[4-[3-(trifluoromethyloxy)phenyl]sulfonylphenyl]methyl]guanidine

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PDB entries

Showing all 1 items

PDB-4lts:
Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

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