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- ChemComp-0KR: (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0KR
NameName: (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one

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Chemical information

Composition
Formula: C21H20N4O / Number of atoms: 46 / Formula weight: 344.41 / Formal charge: 0
Others

4djy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0KR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DJY
History
Create componentFeb 6, 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=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C
CACTVS 3.370CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4
OpenEye OEToolkits 1.7.6CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4

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SMILES CANONICAL

CACTVS 3.370CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4

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InChI

InChI 1.03InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1

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InChIKey

InChI 1.03HORHMTMHXZJNQJ-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
OpenEye OEToolkits 1.7.6(5R)-2-azanylidene-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]imidazolidin-4-one

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PDB entries

Showing all 1 items

PDB-4djy:
Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one

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