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- ChemComp-AAU: (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: AAU
NameName: (5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one

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Chemical information

Composition
Formula: C36H39N3O8 / Number of atoms: 86 / Formula weight: 641.71 / Formal charge: 0
Others

2a4f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AAU / Model coordinates PDB-ID: 2A4F
History
Create componentJul 1, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 10.04O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc(O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc5
CACTVS 3.341COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc4)O)O)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.341COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2[C@@H]([C@@H](CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc4)O)O)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1

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InChIKey

InChI 1.03LSKQYQOZDSRURR-QLWXXVCSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
OpenEye OEToolkits 1.5.0(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1-[3-(4-hydroxyphenyl)propanoyl]-5-(phenylmethyl)-1,2,4-triazepan-3-one

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PDB entries

Showing all 1 items

PDB-2a4f:
Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains.

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