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- ChemComp-VG0: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: VG0
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

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Chemical information

Composition
Formula: C32H48N4O3 / Number of atoms: 87 / Formula weight: 536.749 / Formal charge: 0
Others

2vie

Type: non-polymer / Three letter code: VG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VIE
History
Create componentNov 30, 2007
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(NC(Cc1ccccc1)C(O)CNC(C)(C)CCCC(C)C)c2cc(cc(c2)N3C(=O)CCC3)NCC
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)CCCC(C)C)O

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SMILES CANONICAL

CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)N3CCCC3=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC(C)(C)CCCC(C)C)O

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InChI

InChI 1.03InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1

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InChIKey

InChI 1.03BNTVCVCCNARYIP-URLMMPGGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenyl-butan-2-yl]-3-ethylamino-5-(2-oxopyrrolidin-1-yl)benzamide

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PDB entries

Showing all 1 items

PDB-2vie:
Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide

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