BEC

[5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE

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

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1 entries where BEC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	7
Bond Count	92
Aromatic Bond Count	18

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Chemical Component Summary
Name	[5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE
Synonyms	INHIBITOR BEA388
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Formula	C₃₅ H₄₃ N₃ O₈
Molecular Weight	633.731
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)NC4c3ccccc3CC4O)C(C)C
SMILES	CACTVS	3.341	CNC(=O)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1c2ccccc2CC1O)OCc3ccccc3)O)O)OCc4ccccc4
Canonical SMILES	CACTVS	3.341	CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)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]1c2ccccc2C[C@H]1O)OCc3ccccc3)O)O)OCc4ccccc4
InChI	InChI	1.03	InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
InChIKey	InChI	1.03	VZNNJZGVQVNHCM-CDNLURBZSA-N

Drug Info: DrugBank

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

DrugBank ID	DB04255
Name	Inhibitor BEA388
Groups	experimental
Synonyms	Inhibitor BEA388 [5-(2-hydroxy-indan-1-ylcarbamoyl)-3,4-dihydroxy-2,5-[dibenzyl-oxy]-pentanoyl]-valinyl-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