BEJ

N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]

Created:	2000-01-31
Last modified:	2020-06-05

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1 entries where BEJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	108
Chiral Atom Count	6
Bond Count	111
Aromatic Bond Count	26

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Chemical Component Summary
Name	N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]
Synonyms	INHIBITOR BEA428
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis[(4-pyridin-3-ylphenyl)methoxy]hexanediamide
Formula	C₄₂ H₅₂ N₆ O₈
Molecular Weight	768.898
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)C(NC(=O)C(OCc2ccc(c1cccnc1)cc2)C(O)C(O)C(OCc4ccc(c3cccnc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C
SMILES	CACTVS	3.341	CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cccnc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cccnc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4
Canonical SMILES	CACTVS	3.341	CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4
InChI	InChI	1.03	InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey	InChI	1.03	FOBRXMROTNVGST-CXPJILFNSA-N

Drug Info: DrugBank

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

DrugBank ID	DB02683
Name	Inhibitor Bea428
Groups	experimental
Synonyms	Inhibitor Bea428

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