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- ChemComp-13W: 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13W
NameName: 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile

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Chemical information

Composition
Formula: C17H16N4OS / Number of atoms: 39 / Formula weight: 324.4 / Formal charge: 0
Others

4ha5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HA5
History
Create componentOct 4, 2012
Initial releaseOct 12, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C3N(C(=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)C
CACTVS 3.370CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N
OpenEye OEToolkits 1.7.6CC1(CC(=O)N(C(=N)N1)C)c2cc(cs2)c3cccc(c3)C#N

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SMILES CANONICAL

CACTVS 3.370CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](CC(=O)N1C)(C)c2cc(cs2)c3cccc(c3)C#N

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InChI

InChI 1.03InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1

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InChIKey

InChI 1.03MLNWGLXMDFUREO-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
OpenEye OEToolkits 1.7.63-[5-[(4S)-2-azanylidene-1,4-dimethyl-6-oxidanylidene-1,3-diazinan-4-yl]thiophen-3-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4ha5:
Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile

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