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- ChemComp-09F: 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 09F
NameName: 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

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Chemical information

Composition
Formula: C19H21N3O3 / Number of atoms: 46 / Formula weight: 339.388 / Formal charge: 0
Others

3udr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 09F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UDR
History
Create componentNov 1, 2011
External linksUniChem / ChemSpider / BindingDB / 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#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
CACTVS 3.370O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCCCC4)C#N
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2

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SMILES CANONICAL

CACTVS 3.370O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N
OpenEye OEToolkits 1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2

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InChI

InChI 1.03InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1

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InChIKey

InChI 1.03VRCMTLQTPNLTIN-DNVCBOLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits 1.7.2(1-cyanocyclohexyl) (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

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PDB entries

Showing all 1 items

PDB-3udr:
Crystal Structure of BACE with Compound 14

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