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- ChemComp-09E: (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 09E
NameName: (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

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Chemical information

Composition
Formula: C21H19BrN2O5S / Number of atoms: 49 / Formula weight: 491.355 / Formal charge: 0
Others

3udq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 09E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UDQ
History
Create componentNov 1, 2011
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2Nc1ccccc1C23CC(NC3)C(=O)OC5c4c(ccc(Br)c4)S(=O)(=O)CC5
CACTVS 3.370Brc1ccc2c(c1)[CH](CC[S]2(=O)=O)OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5ccccc45
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCS(=O)(=O)c5c4cc(cc5)Br)C(=O)N2

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SMILES CANONICAL

CACTVS 3.370Brc1ccc2c(c1)[C@H](CC[S]2(=O)=O)OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45
OpenEye OEToolkits 1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H]4CCS(=O)(=O)c5c4cc(cc5)Br)C(=O)N2

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InChI

InChI 1.03InChI=1S/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1

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InChIKey

InChI 1.03AENVIUXFIDGFED-LLGFUMIMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits 1.7.2[(4S)-6-bromanyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-4-yl] (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

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PDB entries

Showing all 1 items

PDB-3udq:
Crystal Structure of BACE with Compound 13

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