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- ChemComp-10J: 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-... -

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Basic information

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

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Chemical information

Composition
Formula: C25H21N5O2S / Number of atoms: 54 / Formula weight: 455.532 / Formal charge: 0
Others

4h1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H1E
History
Create componentSep 23, 2012
Initial releaseOct 12, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(c1ccccc1)N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C
CACTVS 3.370CN1C(=N)N[C]2(CN(C[CH]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N
OpenEye OEToolkits 1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)C(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.370CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)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)C(=O)c3ccccc3)c4cc(cs4)c5cccc(c5)C#N

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InChI

InChI 1.03InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1

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InChIKey

InChI 1.03POOXGNGZUXTIQE-CPJSRVTESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-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-3-methyl-4-oxidanylidene-6-(phenylcarbonyl)-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-4h1e:
Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium

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