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- ChemComp-6OE: (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoylo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6OE
NameName: (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

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Chemical information

Composition
Formula: C17H34NO8P / Number of atoms: 61 / Formula weight: 411.428 / Formal charge: 0
Others

5irx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6OE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IRX
History
Create componentMay 12, 2016
Initial releaseMay 25, 2016
External linksUniChem / ChemSpider / Nikkaji / 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(=O)(O)OCC(COC(CCCCC)=O)OC(CCCCC)=O
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCC
OpenEye OEToolkits 2.0.4CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
OpenEye OEToolkits 2.0.4CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC

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InChI

InChI 1.03InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m0/s1

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InChIKey

InChI 1.03PELYUHWUVHDSSU-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
OpenEye OEToolkits 2.0.4[(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

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PDB entries

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Cryo-EM structure of murine Dispatched in complex with Sonic hedgehog

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