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- ChemComp-AYH: (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYH
NameName: (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide
Synonyms: (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecarboxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hydroxy-pentyl)-amide

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Chemical information

Composition
Formula: C29H47N3O4 / Number of atoms: 83 / Formula weight: 501.701 / Formal charge: 0
Others

3k5f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K5F
History
Create componentDec 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

CACTVS 3.352CCCCNC(=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCC[CH](C2)C(C)(C)NC(C)=O
OpenEye OEToolkits 1.7.0CCCCNC(=O)C(C)CC(C(Cc1ccccc1)NC(=O)C2CCCC(C2)C(C)(C)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.352CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(C)=O
OpenEye OEToolkits 1.7.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C29H47N3O4/c1-6-7-16-30-27(35)20(2)17-26(34)25(18-22-12-9-8-10-13-22)31-28(36)23-14-11-15-24(19-23)29(4,5)32-21(3)33/h8-10,12-13,20,23-26,34H,6-7,11,14-19H2,1-5H3,(H,30,35)(H,31,36)(H,32,33)/t20-,23-,24+,25+,26+/m1/s1

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InChIKey

InChI 1.03NGUMIHCAWWHVPZ-MTKOPPBXSA-N

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PDB entries

Showing all 1 items

PDB-3k5f:
Human BACE-1 COMPLEX WITH AYH011

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