Chemical Components in the PDB

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BEJ : Summary

Code

BEJ

One-letter code

X

Molecule name

N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-pyridin-3-ylbenzyl)oxy]hexanediamide (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis[(4-pyridin-3-ylphenyl)methoxy]hexanediamide

Formula

C42 H52 N6 O8

Formal charge

0

Molecular weight

768.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)C(NC(=O)C(OCc2ccc(c1cccnc1)cc2)C(O)C(O)C(OCc4ccc(c3cccnc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C
SMILES CACTVS 3.341 CNC(=O)[CH](NC(=O)[CH](OCc1ccc(cc1)c2cccnc2)[CH](O)[CH](O)[CH](OCc3ccc(cc3)c4cccnc4)C(=O)N[CH](C(C)C)C(=O)NC)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4
Canonical SMILES CACTVS 3.341 CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)C(=O)N[C@@H](C(C)C)C(=O)NC)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](C(C)C)C(=O)NC)OCc1ccc(cc1)c2cccnc2)O)O)OCc3ccc(cc3)c4cccnc4

IUPAC InChI

InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1

IUPAC InChI key

FOBRXMROTNVGST-CXPJILFNSA-N
BEJ

wwPDB Information

Atom count

108 (56 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

2020-06-17

Status

Released

Obsoleted

Not Assigned