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- ChemComp-SBJ: [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SBJ
NameName: [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate

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Chemical information

Composition
Formula: C31H62NO8P / Number of atoms: 103 / Formula weight: 607.8 / Formal charge: 0
Others

6uza

Type: non-polymer / PDB classification: HETAIN / Three letter code: SBJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UZA
History
Create componentMar 6, 2020
Initial releaseMar 18, 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 3.385CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1

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InChIKey

InChI 1.03UXEZQBUDEBPDGU-LJAQVGFWSA-N

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PDB entries

Showing all 1 items

PDB-6uza:
Cryo-EM structure of human TRPC6 in complex with antagonist AM-1473

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