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- ChemComp-GEL: 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GEL
NameName: 1-O-octyl-2-heptylphosphonyl-sn-glycero-3-phosphoethanolamine

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Chemical information

Composition
Formula: C20H45NO8P2 / Number of atoms: 76 / Formula weight: 489.521 / Formal charge: 0
Others

1mkv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GEL / Model coordinates PDB-ID: 1MKV
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=P(OCC(OP(=O)(O)CCCCCCC)COCCCCCCCC)(OCCN)O
CACTVS 3.341CCCCCCCCOC[CH](CO[P](O)(=O)OCCN)O[P](O)(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCOC[C@H](CO[P@@](O)(=O)OCCN)O[P@](O)(=O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCOCC(CO[P@](=O)(O)OCCN)O[P@](=O)(CCCCCCC)O

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InChI

InChI 1.03InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1

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InChIKey

InChI 1.03RCCNUBYROFOKAU-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octyloxy)methyl]ethyl hydrogen (S)-heptylphosphonate
OpenEye OEToolkits 1.5.0[1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-octoxy-propan-2-yl]oxy-heptyl-phosphinic acid

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PDB entries

Showing all 4 items

PDB-1mkv:
CARBOXYLIC ESTER HYDROLASE COMPLEX (PLA2 + TRANSITION STATE ANALOG COMPLEX)

PDB-1pob:
CRYSTAL STRUCTURE OF COBRA-VENOM PHOSPHOLIPASE A2 IN A COMPLEX WITH A TRANSITION-STATE ANALOGUE

PDB-1poc:
CRYSTAL STRUCTURE OF BEE-VENOM PHOSPHOLIPASE A2 IN A COMPLEX WITH A TRANSITION-STATE ANALOGUE

PDB-1poe:
STRUCTURES OF FREE AND INHIBITED HUMAN SECRETORY PHOSPHOLIPASE A2 FROM INFLAMMATORY EXUDATE

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