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- ChemComp-PQJ: fos-choline-14 -

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Basic information

EntryDatabase: PDB chemical components / ID: PQJ
NameName: fos-choline-14
Synonyms: tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate

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Chemical information

Composition
Formula: C19H43NO4P / Number of atoms: 68 / Formula weight: 380.523 / Formal charge: 0
Others

6u2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U2S
History
Create componentAug 21, 2019
Initial releaseMar 25, 2020
Modify synonymsJun 5, 2020
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

CACTVS 3.385CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C

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InChI

InChI 1.03InChI=1S/C19H43NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3,(H,21,22)

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InChIKey

InChI 1.03JOPCRKJIQSCIFM-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-6u2s:
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

PDB-6u3f:
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

PDB-6u3t:
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

PDB-6u3y:
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

PDB-6u49:
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

PDB-6u4p:
Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus

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