BEI

N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE]

Created:	2000-01-31
Last modified:	2021-03-01

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1 entries where BEI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	96
Chiral Atom Count	8
Bond Count	97
Aromatic Bond Count	12

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Chemical Component Summary
Name	N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE]
Synonyms	INHIBITOR BEA322
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S,3S)-3-methyl-1-methylamino-1-oxo-pentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Formula	C₃₄ H₅₀ N₄ O₈
Molecular Weight	642.783
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC(C(=O)NC)C(C)CC)C(C)CC
SMILES	CACTVS	3.341	CC[CH](C)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]([CH](C)CC)C(=O)NC)C(=O)NC
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)CC)C(=O)NC)OCc1ccccc1)O)O)OCc2ccccc2
Canonical SMILES	CACTVS	3.341	CC[C@H](C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)C(=O)NC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)OCc1ccccc1)O)O)OCc2ccccc2
InChI	InChI	1.03	InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey	InChI	1.03	GLKONBHDVMFJNJ-XAOMMOPXSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB03908
Name	N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]
Groups	experimental
Synonyms	Inhibitor Bea322 N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane]

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682