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- ChemComp-JVE: (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][... -

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Basic information

EntryDatabase: PDB chemical components / ID: JVE
NameName: (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one

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Chemical information

Composition
Formula: C15H13FN4O / Number of atoms: 34 / Formula weight: 284.288 / Formal charge: 0
Others

4uzh

Type: non-polymer / PDB classification: HETAIN / Three letter code: JVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UZH
History
Create componentSep 5, 2014
Initial releaseNov 19, 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 12.01Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3
CACTVS 3.385Fc1ccccc1[CH]2c3c[nH]nc3NC4=C2C(=O)CNC4
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2c3c[nH]nc3NC4=C2C(=O)CNC4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4)F

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InChI

InChI 1.03InChI=1S/C15H13FN4O/c16-10-4-2-1-3-8(10)13-9-5-18-20-15(9)19-11-6-17-7-12(21)14(11)13/h1-5,13,17H,6-7H2,(H2,18,19,20)/t13-/m0/s1

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InChIKey

InChI 1.03ITULOGMVDYUWCK-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
OpenEye OEToolkits 1.7.6(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydropyrazolo[3,4-b][1,7]naphthyridin-5-one

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PDB entries

Showing all 1 items

PDB-4uzh:
SAR156497 an exquisitely selective inhibitor of Aurora kinases

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