ATLa2   Click here for help

GtoPdb Ligand ID: 3383

Synonyms: ATL analog [15-epi-16-(para-fluoro)-phenoxy-LXA4]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 86.99
Molecular weight 404.2
XLogP 4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCC(C(C=CC=CC=CC=CC(COc1ccc(cc1)F)C)O)O
Isomeric SMILES OC(=O)CCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](COc1ccc(cc1)F)C)O)O
InChI InChI=1S/C23H29FO5/c1-18(17-29-20-15-13-19(24)14-16-20)9-6-4-2-3-5-7-10-21(25)22(26)11-8-12-23(27)28/h2-7,9-10,13-16,18,21-22,25-26H,8,11-12,17H2,1H3,(H,27,28)/b4-2-,5-3+,9-6+,10-7+/t18-,21+,22-/m0/s1
InChI Key SGFIFYSIHRWSCE-LLXPRBAESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5S,6R,7E,9E,11Z,13E,15S)-15-(4-fluorophenoxymethyl)-5,6-dihydroxyhexadeca-7,9,11,13-tetraenoic acid
Synonyms Click here for help
ATL analog [15-epi-16-(para-fluoro)-phenoxy-LXA4]
Database Links Click here for help
CAS Registry No. 228549-33-5 (source: Scifinder)
GtoPdb PubChem SID 178100400
PubChem CID 73755048
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