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- ChemComp-P50: (19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa... -

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Basic information

EntryDatabase: PDB chemical components / ID: P50
NameName: (19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate

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Chemical information

Composition
Formula: C40H76NO9P / Number of atoms: 127 / Formula weight: 746.007 / Formal charge: 0
Others

5wke

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P50 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WKE
History
Create componentOct 18, 2017
Initial releaseNov 1, 2017
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 12.01O=C(CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC(N)C=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C=O)N)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C=O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(41)33-42)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33,37-38H,3-16,19-32,34-36,41H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m0/s1

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InChIKey

InChI 1.03YXDSQFSRKMJOST-GSXCXXIQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(19S,22S,25R)-25-amino-22-hydroxy-16,22,26-trioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.6[(2~{S})-1-[[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate

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PDB entries

Showing all 1 items

PDB-5wke:
Crystal Structure of Human CD1b in Complex with PS

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