Chemical Components in the PDB

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RB3 : Summary

Code

RB3

One-letter code

X

Molecule name

(1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE

Synonyms

METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-3-{[(1R)-3-methoxy-1-methyl-3-oxopropyl]oxy}-1-methyl-3-oxopropyl (3R)-3-hydroxybutanoate
OpenEye OEToolkits 1.5.0 methyl (3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoate

Formula

C13 H22 O7

Formal charge

0

Molecular weight

290.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C
SMILES CACTVS 3.341 COC(=O)C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O
SMILES OpenEye OEToolkits 1.5.0 CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O
Canonical SMILES CACTVS 3.341 COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O

IUPAC InChI

InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1

IUPAC InChI key

WGAHBMKAEWUQKL-OPRDCNLKSA-N
RB3

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned