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- ChemComp-20T: 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20T
NameName: 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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Chemical information

Composition
Formula: C26H24F3N4O10PS / Number of atoms: 69 / Formula weight: 672.524 / Formal charge: 0
Others

4m6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M6Q
History
Create componentAug 13, 2013
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)C5OC(C(O)C5O)COP(=O)(O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2ncc3cc(cnc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)C5C(C(C(O5)COP(=O)(O)O)O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ncc3cc(cnc23)C(=O)NCc4ccc(cc4)[S](=O)(=O)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H24F3N4O10PS/c27-26(28,29)17-2-1-3-19(9-17)45(40,41)18-6-4-14(5-7-18)10-31-24(36)16-8-15-12-32-33(23(15)30-11-16)25-22(35)21(34)20(43-25)13-42-44(37,38)39/h1-9,11-12,20-22,25,34-35H,10,13H2,(H,31,36)(H2,37,38,39)/t20-,21-,22-,25-/m1/s1

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InChIKey

InChI 1.03MBKCNGJHWVWHDL-NMOFPLQQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[5-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methylcarbamoyl]pyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4m6q:
Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

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