LTD4   Click here for help

GtoPdb Ligand ID: 3353

Synonyms: leukotriene D4
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 21
Topological polar surface area 175.25
Molecular weight 496.26
XLogP 2.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N
InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1
InChI Key YEESKJGWJFYOOK-LDDGIIIKSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
(5S,6R,7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Synonyms Click here for help
leukotriene D4
Database Links Click here for help
Specialist databases
GPCRdb Ligand LTD4
Other databases
CAS Registry No. 73836-78-9 (source: Scifinder)
ChEBI CHEBI:28666
ChEMBL Ligand CHEMBL1521056
GtoPdb PubChem SID 135651513
PubChem CID 6435286
Search Google for chemical match using the InChIKey YEESKJGWJFYOOK-LDDGIIIKSA-N
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UniChem Compound Search for chemical match using the InChIKey YEESKJGWJFYOOK-LDDGIIIKSA-N
UniChem Connectivity Search for chemical match using the InChIKey YEESKJGWJFYOOK-LDDGIIIKSA-N
Wikipedia Leukotriene_D4