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- ChemComp-P3X: (5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20la... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3X
NameName: (5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate

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Chemical information

Composition
Formula: C35H68NO8P / Number of atoms: 113 / Formula weight: 661.89 / Formal charge: 0
Others

8fhd

Type: non-polymer / PDB classification: HETAIN / Three letter code: P3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FHD
History
Create componentDec 16, 2022
Initial releaseFeb 8, 2023
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(O)(=O)OCC(COC(=O)CCCCCCC\C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN

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InChI

InChI 1.06InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,33H,3-9,11,13-32,36H2,1-2H3,(H,39,40)/b12-10+/t33-/m1/s1

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InChIKey

InChI 1.06IXIBEFBSXYIWMP-VCRBCDDQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate
OpenEye OEToolkits 2.0.7[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-tetradec-9-enoyloxy-propan-2-yl] hexadecanoate

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