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- ChemComp-PC: PHOSPHOCHOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: PC
NameName: phosphocholine

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Chemical information

Composition
Formula: C5H15NO4P / Number of atoms: 26 / Formula weight: 184.151 / Formal charge: 1
Others

1b09

POC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PC / Model coordinates PDB-ID: 1B09 / Replaces: POC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / DrugBank / HMDB / KEGG_Ligand / Metabolights / 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 10.04O=P(O)(O)OCC[N+](C)(C)C
CACTVS 3.341C[N+](C)(C)CCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341C[N+](C)(C)CCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

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InChIKey

InChI 1.03YHHSONZFOIEMCP-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.04N,N,N-trimethyl-2-(phosphonooxy)ethanaminium
OpenEye OEToolkits 1.5.0trimethyl-(2-phosphonooxyethyl)azanium

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