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- ChemComp-T4T: 2-tetradecylsulfanylethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: T4T
NameName: 2-tetradecylsulfanylethanoic acid
Commentagonist*YM

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Chemical information

Composition
Formula: C16H32O2S / Number of atoms: 51 / Formula weight: 288.489 / Formal charge: 0
Others

6a7o
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A7O
History
Create componentJul 10, 2018
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CCCCCCCCCCCCCCSCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCSCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCSCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCSCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)

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InChIKey

InChI 1.03IPBCWPPBAWQYOO-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6kb1:
X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by soaking

PDB-6kb6:
X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by delipidation and cross-seeding

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