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- ChemComp-3J9: (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3J9
NameName: (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine

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Chemical information

Composition
Formula: C20H20FN3O3 / Number of atoms: 47 / Formula weight: 369.39 / Formal charge: 0
Others

4r5n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3J9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5N
History
Create componentAug 22, 2014
Initial releaseDec 3, 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 12.01Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5
CACTVS 3.385C[C]12CCCO[CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
OpenEye OEToolkits 1.7.6CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F

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SMILES CANONICAL

CACTVS 3.385C[C@]12CCCO[C@@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F
OpenEye OEToolkits 1.7.6C[C@]12CCCO[C@@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F

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InChI

InChI 1.03InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1

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InChIKey

InChI 1.03DMNHLGOPJBTFQJ-IHPCNDPISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
OpenEye OEToolkits 1.7.6(4aS,10R,10aR)-8-(2-fluoranylpyridin-3-yl)-4a-methyl-spiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

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PDB entries

Showing all 1 items

PDB-4r5n:
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors

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