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- ChemComp-ULI: tetracontane -

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Basic information

EntryDatabase: PDB chemical components / ID: ULI
NameName: tetracontane / Synonyms: n-Tetracontane

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Chemical information

Composition
Formula: C40H82 / Number of atoms: 122 / Formula weight: 563.079 / Formal charge: 0
Others

3t8x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ULI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T8X
History
Create componentAug 18, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / 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 12.01C(CCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

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InChIKey

InChI 1.03KUPLEGDPSCCPJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tetracontane
OpenEye OEToolkits 1.7.2tetracontane

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PDB entries

Showing all 1 items

PDB-3t8x:
Crystal structure of human CD1b in complex with synthetic antigenic diacylsulfoglycolipid SGL12 and endogenous spacer

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