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- ChemComp-ZYE: N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYE
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1H-indole-6-carboxamide

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Chemical information

Composition
Formula: C33H38N4O4 / Number of atoms: 79 / Formula weight: 554.679 / Formal charge: 0
Others

2wez

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZYE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WEZ
History
Create componentApr 2, 2009
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=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4)CCC5
CACTVS 3.352CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O

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SMILES CANONICAL

CACTVS 3.352CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O

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InChI

InChI 1.03InChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1

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InChIKey

InChI 1.03BARAICYUEPEIRD-QCENPCRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1H-indole-6-carboxamide
OpenEye OEToolkits 1.6.11-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide

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PDB entries

Showing all 1 items

PDB-2wez:
Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide

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