BEB

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

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

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1 entries where BEB 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

2D diagram of BEB

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Chemical Component Summary
Name	N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
Synonyms	INHIBITOR BEA369
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide
Formula	C₃₈ H₄₀ N₂ O₈
Molecular Weight	652.733
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC2c1ccccc1CC2O)C(OCc3ccccc3)C(O)C(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O
SMILES	CACTVS	3.341	O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC5c6ccccc6CC5O
Canonical SMILES	CACTVS	3.341	O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[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@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O
InChI	InChI	1.03	InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey	InChI	1.03	UOHMQWQGAJAUGT-JQFCFGFHSA-N

Related Resource References

Resource Name	Reference
PubChem	445304
ChEMBL	CHEMBL367384

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