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- ChemComp-X3P: [(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)et... -

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Basic information

EntryDatabase: PDB chemical components / ID: X3P
NameName: [(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate

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Chemical information

Composition
Formula: C25H51NO8P / Number of atoms: 86 / Formula weight: 524.648 / Formal charge: 0
Others

7kra

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KRA
History
Create componentNov 24, 2020
Initial releaseDec 2, 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

CACTVS 3.385CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C

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InChI

InChI 1.03InChI=1S/C25H51NO8P/c1-6-8-10-12-14-16-18-25(28)34-23(21-31-24(27)17-15-13-11-9-7-2)22-33-35(29,30)32-20-19-26(3,4)5/h23H,6-22H2,1-5H3,(H,29,30)/t23-/m1/s1

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InChIKey

InChI 1.03JUTWCUAFOQXGFE-HSZRJFAPSA-N

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PDB entries

Showing all 1 items

PDB-7kra:
Cryo-EM structure of Saccharomyces cerevisiae ER membrane protein complex bound to Fab-DH4 in lipid nanodiscs

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