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- ChemComp-3HF: N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3HF
NameName: N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide

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Chemical information

Composition
Formula: C36H46N4O4 / Number of atoms: 90 / Formula weight: 598.775 / Formal charge: 0
Others

3ohf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OHF
History
Create componentAug 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(c2c1ccccc1n(c2)C(=O)N(CCCC)CCCC)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4
CACTVS 3.370CCCCN(CCCC)C(=O)n1cc(C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3)c4ccccc14
OpenEye OEToolkits 1.7.0CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O

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SMILES CANONICAL

CACTVS 3.370CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3)c4ccccc14
OpenEye OEToolkits 1.7.0CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O

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InChI

InChI 1.03InChI=1S/C36H46N4O4/c1-4-6-20-39(21-7-5-2)36(43)40-26-31(30-18-11-12-19-33(30)40)35(42)38-32(23-27-14-9-8-10-15-27)34(41)25-37-24-28-16-13-17-29(22-28)44-3/h8-19,22,26,32,34,37,41H,4-7,20-21,23-25H2,1-3H3,(H,38,42)/t32-,34+/m0/s1

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InChIKey

InChI 1.03JPMPCSZOVMUPRZ-UZNNEEJFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~,N~1~-dibutyl-N~3~-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-1H-indole-1,3-dicarboxamide
OpenEye OEToolkits 1.7.0N1,N1-dibutyl-N3-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]indole-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-3ohf:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide

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