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- ChemComp-BE5: (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'... -

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Basic information

EntryDatabase: PDB chemical components / ID: BE5
NameName: (2R,3R,4R,5R)-2,5-bis[(2,3-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexan
Synonyms: HIV-1 INHIBITOR

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Chemical information

Composition
Formula: C38H36F4N2O8 / Number of atoms: 88 / Formula weight: 724.695 / Formal charge: 0
Others

1w5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BE5 / Model coordinates PDB-ID: 1W5X
History
Create componentAug 10, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Fc1cccc(c1F)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4cccc(F)c4F)C(=O)NC6c5ccccc5CC6O
CACTVS 3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cccc(F)c3F)[CH](O)[CH](O)[CH](OCc4cccc(F)c4F)C(=O)N[CH]5[CH](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5cccc(c5F)F)O)O)OCc6cccc(c6F)F)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc(F)c3F)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)OCc5cccc(c5F)F)O)O)OCc6cccc(c6F)F)O

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InChI

InChI 1.03InChI=1S/C38H36F4N2O8/c39-25-13-5-9-21(29(25)41)17-51-35(37(49)43-31-23-11-3-1-7-19(23)15-27(31)45)33(47)34(48)36(52-18-22-10-6-14-26(40)30(22)42)38(50)44-32-24-12-4-2-8-20(24)16-28(32)46/h1-14,27-28,31-36,45-48H,15-18H2,(H,43,49)(H,44,50)/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1

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InChIKey

InChI 1.03FJIRQAXCBOCEQN-QHNIKEGDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5R)-2,5-bis[(2,3-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,3R,4R,5R)-2,5-bis[(2,3-difluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

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PDB entries

Showing all 1 items

PDB-1w5x:
HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor

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