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- ChemComp-KIP: [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{5}-azanyl)ethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: KIP
NameName: [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{5}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate

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Chemical information

Composition
Formula: C24H51NO7P / Number of atoms: 84 / Formula weight: 496.638 / Formal charge: 1
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: KIP / Ideal coordinates details: Corina
History
Create componentSep 22, 2022
Initial releaseFeb 8, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / 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

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

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InChI

InChI 1.06InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1

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InChIKey

InChI 1.06ASWBNKHCZGQVJV-HSZRJFAPSA-O

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PDB entries

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PDB-7ymr:
Complex structure of lysoplasmalogen specific phopholipase D, F211L mutant with LPC

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