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- ChemComp-76F: (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24la... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76F
NameName: (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate
Synonyms: DOPE

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Chemical information

Composition
Formula: C41H76NO8P / Number of atoms: 127 / Formula weight: 742.018 / Formal charge: 0
Others

6nt3

Type: non-polymer / PDB classification: HETAIN / Three letter code: 76F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NT3
History
Create componentAug 11, 2021
Initial releaseAug 18, 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 12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C\C=C\CCCCC
CACTVS 3.385CCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC
OpenEye OEToolkits 2.0.7CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

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InChI

InChI 1.03InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,39H,3-11,16-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12?,15-13+,20-18?/t39-/m1/s1

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InChIKey

InChI 1.03SUGLKZVXTGKYMP-QNGDKYGQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate
OpenEye OEToolkits 2.0.7[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-octadeca-9,12-dienoyloxy-propyl] (~{E})-octadec-11-enoate

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