group E 1682-2106 [PMID:16118363]   Click here for help

GtoPdb Ligand ID: 5827

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 1
Rotatable bonds 3
Topological polar surface area 135.31
Molecular weight 376.06
XLogP 1.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(N1C(=S)SC(=C2c3ccccc3N(C2=O)C)C1=O)C(=O)O)C
Isomeric SMILES CC(C(N1C(=S)S/C(=C\2/c3ccccc3N(C2=O)C)/C1=O)C(=O)O)C
InChI InChI=1S/C17H16N2O4S2/c1-8(2)12(16(22)23)19-15(21)13(25-17(19)24)11-9-6-4-5-7-10(9)18(3)14(11)20/h4-8,12H,1-3H3,(H,22,23)/b13-11-
InChI Key ICRQMQBVDGOOFY-QBFSEMIESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-methyl-2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand group E 1682-2106 [PMID:16118363]
Other databases
ChEMBL Ligand CHEMBL1770295
GtoPdb PubChem SID 178102452
PubChem CID 5322194
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UniChem Connectivity Search for chemical match using the InChIKey ICRQMQBVDGOOFY-QBFSEMIESA-N