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- ChemComp-LBR: (2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: LBR
NameName: (2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate

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Chemical information

Composition
Formula: C30H57BrO5 / Number of atoms: 93 / Formula weight: 577.675 / Formal charge: 0
Others

4xu5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XU5
History
Create componentMar 12, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01BrCCCCCCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCC)=O)CO
CACTVS 3.385CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCBr
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCBr

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr

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InChI

InChI 1.03InChI=1S/C30H57BrO5/c1-2-3-4-5-6-7-8-12-15-18-21-24-30(34)36-28(26-32)27-35-29(33)23-20-17-14-11-9-10-13-16-19-22-25-31/h28,32H,2-27H2,1H3/t28-/m0/s1

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InChIKey

InChI 1.03VHCCBJMTBOAHLF-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate
OpenEye OEToolkits 1.9.2[(2S)-1-(13-bromanyltridecanoyloxy)-3-oxidanyl-propan-2-yl] tetradecanoate

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PDB entries

Showing all 1 items

PDB-4xu5:
Crystal structure of MvINS bound to a bromine-derived 14C Diacylglycerol (DAG) at 2.1A resolution

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