LTC4   Click here for help

GtoPdb Ligand ID: 3354

Synonyms: leukotriene C4
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 27
Topological polar surface area 241.65
Molecular weight 625.3
XLogP 1.4
No. Lipinski's rules broken 3
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)NC(=O)CCC(C(=O)O)N
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
InChI Key GWNVDXQDILPJIG-NXOLIXFESA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Synonyms Click here for help
leukotriene C4
Database Links Click here for help
CAS Registry No. 72025-60-6 (source: Scifinder)
ChEBI CHEBI:16978
ChEMBL Ligand CHEMBL451509
GtoPdb PubChem SID 135651512
PubChem CID 5280493
RCSB PDB Ligand LTX
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Wikipedia LTC4