BED

N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]

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

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1 entries where BED is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	88
Chiral Atom Count	8
Bond Count	93
Aromatic Bond Count	24

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Chemical Component Summary
Name	N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
Synonyms	INHIBITOR BEA403
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
Formula	C₃₈ H₃₈ F₂ N₂ O₈
Molecular Weight	688.714
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccccc1COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4ccccc4F)C(=O)NC6c5ccccc5CC6O
SMILES	CACTVS	3.341	O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3F)[CH](O)[CH](O)[CH](OCc4ccccc4F)C(=O)N[CH]5[CH](O)Cc6ccccc56
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5ccccc5F)O)O)OCc6ccccc6F)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(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)OCc5ccccc5F)O)O)OCc6ccccc6F)O
InChI	InChI	1.03	InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey	InChI	1.03	LYHLPPXMBKMSSZ-JQFCFGFHSA-N

Drug Info: DrugBank

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

DrugBank ID	DB02629
Name	N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]
Groups	experimental
Synonyms	Inhibitor BEA403 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]

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