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- ChemComp-1AG: (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AG
NameName: (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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Chemical information

Composition
Formula: C23H38O4 / Number of atoms: 65 / Formula weight: 378.545 / Formal charge: 0
Others

3mdl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MDL
History
Create componentApr 13, 2010
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 12.01O=C(OCC(O)CO)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CACTVS 3.370CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.7.0CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.370CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.7.0CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1

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InChIKey

InChI 1.03DCPCOKIYJYGMDN-HUDVFFLJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
OpenEye OEToolkits 1.7.0[(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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PDB entries

Showing all 3 items

PDB-3mdl:
X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of cyclooxygenase-2

PDB-3olu:
X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of R513H murine COX-2

PDB-7jvg:
Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachidonoylglycerol

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