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- ChemComp-XFI: N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: XFI
NameName: N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-( phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide

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Chemical information

Composition
Formula: C33H42N4O5S / Number of atoms: 85 / Formula weight: 606.775 / Formal charge: 0
Others

2xfi

Type: non-polymer / PDB classification: HETAIN / Three letter code: XFI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XFI
History
Create componentMay 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
CACTVS 3.352C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
OpenEye OEToolkits 1.6.1CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.352C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
OpenEye OEToolkits 1.6.1C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/m0/s1

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InChIKey

InChI 1.03PSSKPAZTPVDDNS-RJSONGRPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-[(methylsulfonyl)(phenyl)amino]benzamide
OpenEye OEToolkits 1.6.1N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxo-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-(methylsulfonyl-phenyl-amino)benzamide

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PDB entries

Showing all 1 items

PDB-2xfi:
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide

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