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- ChemComp-GUC: N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GUC
NameName: N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C23H18F2N6O / Number of atoms: 50 / Formula weight: 432.425 / Formal charge: 0
Others

7d36

Type: non-polymer / PDB classification: HETAIN / Three letter code: GUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D36
History
Create componentSep 24, 2020
Initial releaseJul 28, 2021
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

CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4c(F)nccc4C(=N3)N)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N

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InChI

InChI 1.03InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1

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InChIKey

InChI 1.03UOHLPZVSOSMODJ-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-7d36:
Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide

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