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- ChemComp-3UW: (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UW
NameName: (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one

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Chemical information

Composition
Formula: C20H19FN4O3 / Number of atoms: 47 / Formula weight: 382.388 / Formal charge: 0
Others

4rrn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RRN
History
Create componentNov 7, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Fc1ncccc1c5cc3c(OC4CCCOC4C32N=C(N)N(C2=O)C)cc5
CACTVS 3.385CN1C(=N[C]2([CH]3OCCC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N
OpenEye OEToolkits 1.7.6CN1C(=O)C2(c3cc(ccc3OC4C2OCCC4)c5cccnc5F)N=C1N

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SMILES CANONICAL

CACTVS 3.385CN1C(=N[C@@]2([C@H]3OCCC[C@@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N
OpenEye OEToolkits 1.7.6CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4[C@@H]2OCCC4)c5cccnc5F)N=C1N

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InChI

InChI 1.03InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-10-11(12-4-2-8-23-17(12)21)6-7-14(13)28-15-5-3-9-27-16(15)20/h2,4,6-8,10,15-16H,3,5,9H2,1H3,(H2,22,24)/t15-,16-,20-/m0/s1

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InChIKey

InChI 1.03GZRDWAATBYKNGI-FTRWYGJKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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