[3H]LTE4   Click here for help

GtoPdb Ligand ID: 5863

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 146.15
Molecular weight 439.24
XLogP 3.06
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)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)O)N
InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
InChI Key OTZRAYGBFWZKMX-FRFVZSDQSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL509456
GtoPdb PubChem SID 178102487
PubChem CID 5280879
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