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70E : Summary

Code

70E

One-letter code

X

Molecule name

6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
OpenEye OEToolkits 2.0.5 [(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-3-oxidanyl-2-tetradecyl-docosanoate

Formula

C42 H82 O8

Formal charge

0

Molecular weight

715.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.5 CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.5 CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O

IUPAC InChI

InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1

IUPAC InChI key

YOCZDGRJDQLKHW-GWLFWXKWSA-N
70E

wwPDB Information

Atom count

132 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-04

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned