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- ChemComp-CMJ: (20S)-20-methyldotetracontane -

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Basic information

EntryDatabase: PDB chemical components / ID: CMJ
NameName: (20S)-20-methyldotetracontane

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Chemical information

Composition
Formula: C43H88 / Number of atoms: 131 / Formula weight: 605.159 / Formal charge: 0
Others

3fe6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FE6
History
Create componentDec 31, 2008
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 10.04C(CCCCCCCC(C)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C43H88/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-42-43(3)41-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1

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InChIKey

InChI 1.03RQRQHJNVHOWJHC-QLKFWGTOSA-N

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SYSTEMATIC NAME

ACDLabs 10.0420-methyldotetracontane
OpenEye OEToolkits 1.5.0(20S)-20-methyldotetracontane

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PDB entries

Showing all 3 items

PDB-3fe6:
Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand at pH 5.5

PDB-3fe8:
Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand soaked at pH 4.0

PDB-3fe9:
Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand soaked at pH 7.0

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