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- ChemComp-2QH: (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QH
NameName: (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine

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Chemical information

Composition
Formula: C25H22F3N5O / Number of atoms: 56 / Formula weight: 465.47 / Formal charge: 0
Others

4ny4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NY4
History
Create componentJan 8, 2014
Initial releaseAug 13, 2014
External linksUniChem / ChemSpider / 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 12.01Fc2ccc(cc2c1cccnc1)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccc(OC)c(c5)C
CACTVS 3.385COc1ccc(cc1C)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1C)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5cccnc5
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)[C@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F

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InChI

InChI 1.03InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)/t25-/m1/s1

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InChIKey

InChI 1.03YGQLOGGNUHAJMB-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits 1.7.6(8R)-3,3-bis(fluoranyl)-8-(4-fluoranyl-3-pyridin-3-yl-phenyl)-8-(4-methoxy-3-methyl-phenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

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PDB entries

Showing all 1 items

PDB-4ny4:
Crystal structure of CYP3A4 in complex with an inhibitor

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