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- ChemComp-65I: (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65I
NameName: (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate

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Chemical information

Composition
Formula: C22H44NO8P / Number of atoms: 76 / Formula weight: 481.56 / Formal charge: 0
Others

7l2q
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 65I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L2Q
History
Create componentDec 18, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCC)(O)=O
CACTVS 3.385CCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCCN

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN

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InChI

InChI 1.03InChI=1S/C22H44NO8P/c1-3-5-7-8-9-10-11-13-15-22(25)31-20(18-28-21(24)14-12-6-4-2)19-30-32(26,27)29-17-16-23/h20H,3-19,23H2,1-2H3,(H,26,27)/t20-/m1/s1

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InChIKey

InChI 1.03WTEUZJKVOKXZKR-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
OpenEye OEToolkits 2.0.7[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexanoyloxy-propan-2-yl] undecanoate

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PDB entries

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PDB-8kb4:
Cryo-EM structure of human TMEM87A A308M

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