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- ChemComp-BEG: 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BEG
NameName: 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
Synonyms: INHIBITOR BEA425

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Chemical information

Composition
Formula: C38H40N2O7 / Number of atoms: 87 / Formula weight: 636.733 / Formal charge: 0
Others

1d4i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEG / Model coordinates PDB-ID: 1D4I
History
Create componentOct 5, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(NC2c1ccccc1CC2O)C(OCc3ccccc3)CC(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O
CACTVS 3.341O[CH](C[CH](OCc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(CC(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)C(=O)NC5c6ccccc6CC5O

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SMILES CANONICAL

CACTVS 3.341O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[C@H](C[C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O

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InChI

InChI 1.03InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1

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InChIKey

InChI 1.03AHAVBKNGKPWROK-UMFPTGFGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-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,5R)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide

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PDB entries

Showing all 1 items

PDB-1d4i:
HIV-1 protease in complex with the inhibitor BEA425

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