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- ChemComp-QN7: (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: QN7
NameName: (8S)-3,3-difluoro-8-(2'-fluoro-3'-methoxybiphenyl-3-yl)-8-pyridin-4-yl-2,3,4,8-tetrahydroimidazo[1,5-A]pyrimidin-6-amine

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Chemical information

Composition
Formula: C24H20F3N5O / Number of atoms: 53 / Formula weight: 451.444 / Formal charge: 0
Others

4acu

Type: non-polymer / PDB classification: HETAIN / Three letter code: QN7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ACU
History
Create componentDec 19, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Fc1c(OC)cccc1c2cccc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5
CACTVS 3.385COc1cccc(c1F)c2cccc(c2)[C]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
OpenEye OEToolkits 1.9.2COc1cccc(c1F)c2cccc(c2)C3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
OpenEye OEToolkits 1.9.2COc1cccc(c1F)c2cccc(c2)[C@@]3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5

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InChI

InChI 1.03InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1

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InChIKey

InChI 1.03RECVUKARQVUVBY-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-3,3-difluoro-8-(2'-fluoro-3'-methoxybiphenyl-3-yl)-8-(pyridin-4-yl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits 1.9.2(8S)-3,3-bis(fluoranyl)-8-[3-(2-fluoranyl-3-methoxy-phenyl)phenyl]-8-pyridin-4-yl-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

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PDB entries

Showing all 1 items

PDB-4acu:
Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14

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