Chemical Components in the PDB

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BEI : Summary

Code

BEI

One-letter code

X

Molecule name

N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE]

Synonyms

INHIBITOR BEA322

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S,3S)-3-methyl-1-methylamino-1-oxo-pentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

Formula

C34 H50 N4 O8

Formal charge

0

Molecular weight

642.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC(C(=O)NC)C(C)CC)C(C)CC
SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]([CH](C)CC)C(=O)NC)C(=O)NC
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)CC)C(=O)NC)OCc1ccccc1)O)O)OCc2ccccc2
Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)C(=O)NC
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)OCc1ccccc1)O)O)OCc2ccccc2

IUPAC InChI

InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1

IUPAC InChI key

GLKONBHDVMFJNJ-XAOMMOPXSA-N
BEI

wwPDB Information

Atom count

96 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-31

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned