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- ChemComp-RB3: (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOP... -

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Basic information

EntryDatabase: PDB chemical components / ID: RB3
NameName: (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

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Chemical information

Composition
Formula: C13H22O7 / Number of atoms: 42 / Formula weight: 290.31 / Formal charge: 0
Others

2d81

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RB3 / Model coordinates PDB-ID: 2D81
History
Create componentDec 27, 2005
Modify descriptorJun 4, 2011
Modify model coordinates codeOct 17, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C
CACTVS 3.341COC(=O)C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O
OpenEye OEToolkits 1.5.0CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
OpenEye OEToolkits 1.5.0C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WGAHBMKAEWUQKL-OPRDCNLKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2d81:
PHB depolymerase (S39A) complexed with R3HB trimer

PDB-4btv:
Structure of PhaZ7 PHB depolymerase in complex with 3HB trimer

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