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- ChemComp-NKO: (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: NKO
NameName: (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate / Synonyms: 16:0 LPA; palmitoyl lysophosphatidic acid

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Chemical information

Composition
Formula: C19H39O7P / Number of atoms: 66 / Formula weight: 410.483 / Formal charge: 0
Others

3nko

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NKO
History
Create componentNov 5, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 12.01O=P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(O)O
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1

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InChIKey

InChI 1.03YNDYKPRNFWPPFU-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
OpenEye OEToolkits 1.7.0[(2R)-2-hydroxy-3-phosphonooxy-propyl] hexadecanoate

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PDB entries

Showing all 5 items

PDB-3nko:
Crystal structure of mouse autotaxin in complex with 16:0-LPA

PDB-5xj8:
Crystal structure of PlsY (YgiH), an integral membrane glycerol 3-phosphate acyltransferase - the lysphosphatidic acid form

PDB-8e4y:
Cryo-EM structure of human glycerol-3-phosphate acyltransferase 1 (GPAT1) in complex with 2-oxohexadecyl-CoA

PDB-8e50:
Cryo-EM structure of human glycerol-3-phosphate acyltransferase 1 (GPAT1) in complex with CoA and palmitoyl-LPA

PDB-9l0o:
Cryo-EM structure of human lipid phosphate phosphatase 1 complexed with LPA

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