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- ChemComp-VG7: N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: VG7
NameName: N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

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Chemical information

Composition
Formula: C29H40N4O3 / Number of atoms: 76 / Formula weight: 492.653 / Formal charge: 0
Others

2vj9

Type: non-polymer / Three letter code: VG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VJ9
History
Create componentDec 7, 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)CNC2CCCCC2)c3cc(cc(c3)N4C(=O)CCC4)NCC
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CCCCC3)N4CCCC4=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC4CCCCC4)O

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SMILES CANONICAL

CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CCCCC3)N4CCCC4=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CCCCC4)O

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InChI

InChI 1.03InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1

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InChIKey

InChI 1.03PVDHVIVUNLQJLY-RRPNLBNLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-4-(cyclohexylamino)-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-2vj9:
Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide

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