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- ChemComp-10O: 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 10O
NameName: 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile

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Chemical information

Composition
Formula: C24H22N6O2S / Number of atoms: 55 / Formula weight: 458.535 / Formal charge: 0
Others

4h3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H3F
History
Create componentSep 23, 2012
Initial releaseNov 2, 2012
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 12.01O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3nc(OC)ccc3)CC45)C
CACTVS 3.370COc1cccc(n1)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N
OpenEye OEToolkits 1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5cccc(n5)OC

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SMILES CANONICAL

CACTVS 3.370COc1cccc(n1)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3cccc(n3)OC)c4cc(cs4)c5cccc(c5)C#N

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InChI

InChI 1.03InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1

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InChIKey

InChI 1.03DHDYCYIAHXOSEU-UUOWRZLLSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
OpenEye OEToolkits 1.7.63-[5-[(4aR,7aR)-2-azanylidene-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4h3f:
Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile

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