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- ChemComp-B3H: (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: B3H
NameName: (2S)-2-(butyryloxy)-3-hydroxypropyl nonanoate

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Chemical information

Composition
Formula: C16H30O5 / Number of atoms: 51 / Formula weight: 302.406 / Formal charge: 0
Others

2h8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B3H / Model coordinates PDB-ID: 2HFE,2H8P
History
Create componentJun 16, 2006
Modify descriptorJun 4, 2011
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(COC(=O)CCCCCCCC)CO)CCC
CACTVS 3.341CCCCCCCCC(=O)OC[CH](CO)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)OCC(CO)OC(=O)CCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC

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InChI

InChI 1.03InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

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InChIKey

InChI 1.03JCEXPOMAGTUEEX-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
OpenEye OEToolkits 1.5.0[(2S)-2-butanoyloxy-3-hydroxy-propyl] nonanoate

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PDB entries

Showing all 3 items

PDB-2h8p:
Structure of a K channel with an amide to ester substitution in the selectivity filter

PDB-2hfe:
Rb+ complex of a K channel with an amide to ester substitution in the selectivity filter

PDB-2hg5:
Cs+ complex of a K channel with an amide to ester substitution in the selectivity filter

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