BEG

2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE]

Created:	1999-10-05
Last modified:	2021-03-01

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1 entries where BEG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	7
Bond Count	92
Aromatic Bond Count	24

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Chemical Component Summary
Name	2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE]
Synonyms	INHIBITOR BEA425
Systematic Name (OpenEye OEToolkits)	(2R,3R,5R)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide
Formula	C₃₈ H₄₀ N₂ O₇
Molecular Weight	636.733
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC2c1ccccc1CC2O)C(OCc3ccccc3)CC(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O
SMILES	CACTVS	3.341	O[CH](C[CH](OCc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)COC(CC(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)C(=O)NC5c6ccccc6CC5O
Canonical SMILES	CACTVS	3.341	O[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
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(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
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	AHAVBKNGKPWROK-UMFPTGFGSA-N

Drug Info: DrugBank

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

DrugBank ID	DB04190
Name	2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]
Groups	experimental
Synonyms	2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide]

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