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- ChemComp-ZGS: [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZGS
NameName: [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
Synonyms: LysoPC(18:3(9Z,12Z,15Z))

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Chemical information

Composition
Formula: C26H49NO7P / Number of atoms: 84 / Formula weight: 518.644 / Formal charge: 1
Others

7mjs

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZGS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MJS
History
Create componentApr 21, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / ZINC / 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 12.01C[N+](C)(C)CCOP(O)(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
CACTVS 3.385CCC=CCC=CCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC\C=C/C/C=C\C\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.7CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

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InChI

InChI 1.03InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1

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InChIKey

InChI 1.03WKQNRCYKYCKESD-YVHLTTHBSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7R,18Z,21Z,24Z)-4,7-dihydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosa-18,21,24-trien-1-aminium
OpenEye OEToolkits 2.0.7trimethyl-[2-[[(2~{R})-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

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PDB entries

Showing all 6 items

PDB-7mjs:
Single-Particle Cryo-EM Structure of Major Facilitator Superfamily Domain containing 2A in complex with LPC-18:3

PDB-8d2s:
Zebrafish MFSD2A isoform B in inward open ligand bound conformation

PDB-8d2u:
Zebrafish MFSD2A isoform B in inward open ligand 1A conformation

PDB-8d2v:
Zebrafish MFSD2A isoform B in inward open ligand 1B conformation

PDB-8d2w:
Zebrafish MFSD2A isoform B in inward open ligand 2B conformation

PDB-8d2x:
Zebrafish MFSD2A isoform B in inward open ligand 3C conformation

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