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- ChemComp-4P4: 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluoropheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4P4
NameName: 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
Synonyms: GNE-495

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Chemical information

Composition
Formula: C22H20FN5O2 / Number of atoms: 50 / Formula weight: 405.425 / Formal charge: 0
Others

4zk5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4P4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZK5
History
Create componentApr 30, 2015
Modify synonymsJul 17, 2015
Initial releaseSep 2, 2015
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 12.01c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
CACTVS 3.385Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)

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InChIKey

InChI 1.03FYXCIBJXJYBWPX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
OpenEye OEToolkits 1.9.28-azanyl-N-(1-cyclopropylcarbonylazetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4zk5:
MAP4K4 in complex with inhibitor GNE-495

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