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- ChemComp-AFJ: (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: AFJ
NameName: (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide
Synonyms: (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic acid butylamide

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Chemical information

Composition
Formula: C25H49N3O4S / Number of atoms: 82 / Formula weight: 487.739 / Formal charge: 0
Others

3duy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DUY
History
Create componentJul 21, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 10.04O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)CCC(C)C
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)CCC(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC(C)C)O

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SMILES CANONICAL

CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C)O

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InChI

InChI 1.03InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03XTRMRNMVFXWTCC-MLNNCEHLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide
OpenEye OEToolkits 1.5.0(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanyl-butanoyl]amino]octanamide

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PDB entries

Showing all 2 items

PDB-3duy:
Crystal structure of human beta-secretase in complex with NVP-AFJ144

PDB-5qcq:
Crystal structure of BACE complex with BMC025

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