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- ChemComp-10Q: 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 10Q
NameName: 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C24H19N7OS / Number of atoms: 52 / Formula weight: 453.519 / Formal charge: 0
Others

4h3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H3G
History
Create componentSep 24, 2012
Initial releaseNov 2, 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 12.01N#Cc1cccnc1N4CC5(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)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N
OpenEye OEToolkits 1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)C#N

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SMILES CANONICAL

CACTVS 3.370CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)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)c3c(cccn3)C#N)c4cc(cs4)c5cccc(c5)C#N

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InChI

InChI 1.03InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1

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InChIKey

InChI 1.03LWVMTILRDSZVMA-CYFREDJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
OpenEye OEToolkits 1.7.62-[(4aR,7aR)-2-azanylidene-7a-[4-(3-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-4h3g:
Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile

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