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- ChemComp-0V6: (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0V6
NameName: (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one

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Chemical information

Composition
Formula: C18H17ClN4OS / Number of atoms: 42 / Formula weight: 372.872 / Formal charge: 0
Others

4frs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0V6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FRS
History
Create componentJun 29, 2012
Other modificationNov 15, 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=C3N(C(=[N@H])NC(c1sc(cc1Cl)c2cc(C#CC)cnc2)(C)C3)C
CACTVS 3.370CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3
OpenEye OEToolkits 1.7.6CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)N3)C)C)Cl

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SMILES CANONICAL

CACTVS 3.370CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3
OpenEye OEToolkits 1.7.6[H]/N=C\1/NC(CC(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl

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InChI

InChI 1.03InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1

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InChIKey

InChI 1.03IJYPXSRDUPWKPB-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one
OpenEye OEToolkits 1.7.62-azanylidene-6-[3-chloranyl-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-1,3-diazinan-4-one

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PDB entries

Showing all 1 items

PDB-4frs:
Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium

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