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- ChemComp-B14: 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'... -

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Basic information

EntryDatabase: PDB chemical components / ID: B14
NameName: 1-(6-cyano-3-pyridylcarbonyl)-5',8'-difluorospiro[piperidine-4,2'(1'H)-quinazoline]-4'-amine
Synonyms: AR-C102222

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Chemical information

Composition
Formula: C19H16F2N6O / Number of atoms: 44 / Formula weight: 382.367 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: B14
History
Create componentOct 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4
CACTVS 3.341NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
OpenEye OEToolkits 1.5.0c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N

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SMILES CANONICAL

CACTVS 3.341NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
OpenEye OEToolkits 1.5.0c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N

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InChI

InChI 1.03InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)

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InChIKey

InChI 1.03GIZYIOOBBUHOBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile
OpenEye OEToolkits 1.5.05-(4-amino-5,8-difluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)carbonylpyridine-2-carbonitrile

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PDB entries

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PDB-3e7t:
Structure of murine iNOS oxygenase domain with inhibitor AR-C102222

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