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- ChemComp-HC7: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: HC7
NameName: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
Synonyms: 2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium

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Chemical information

Composition
Formula: C24H35N2O7P / Number of atoms: 69 / Formula weight: 494.518 / Formal charge: 2
Others

3feg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FEG
History
Create componentDec 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3
CACTVS 3.341C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C]3(O)C[N+](C)(C)CCO3
OpenEye OEToolkits 1.5.0C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C

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SMILES CANONICAL

CACTVS 3.341C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3
OpenEye OEToolkits 1.5.0C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C

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InChI

InChI 1.03InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1

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InChIKey

InChI 1.03MERLSFHNUMSODQ-XMMPIXPASA-P

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
OpenEye OEToolkits 1.5.0[2-[4-[4-[(2S)-2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl]phenyl]phenyl]-2-oxo-ethyl]-dimethyl-(2-phosphonooxyethyl)azanium

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PDB entries

Showing all 2 items

PDB-3feg:
Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide

PDB-3lq3:
Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide

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