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- ChemComp-PS6: O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: PS6
NameName: O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine

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Chemical information

Composition
Formula: C26H50NO10P / Number of atoms: 88 / Formula weight: 567.65 / Formal charge: 0
Others

3d9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PS6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D9S
History
Create componentJun 2, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCC)CCCCC
CACTVS 3.341CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCC

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InChI

InChI 1.03InChI=1S/C26H50NO10P/c1-3-5-7-8-9-10-11-12-13-14-16-17-24(28)34-19-22(37-25(29)18-15-6-4-2)20-35-38(32,33)36-21-23(27)26(30)31/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/t22-,23+/m0/s1

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InChIKey

InChI 1.03HXSPCZGHXODQMW-XZOQPEGZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine
OpenEye OEToolkits 1.5.0(2R)-2-amino-3-[[(2S)-2-hexanoyloxy-3-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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PDB entries

Showing all 3 items

PDB-3d9s:
Human Aquaporin 5 (AQP5) - High Resolution X-ray Structure

PDB-5c5x:
CRYSTAL STRUCTURE OF THE S156E MUTANT OF HUMAN AQUAPORIN 5

PDB-5dye:
CRYSTAL STRUCTURE OF THE FULL LENGTH S156E MUTANT OF HUMAN AQUAPORIN 5

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