compound 20 [PMID: 22153340]   Click here for help

GtoPdb Ligand ID: 6568

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.13
Molecular weight 427.11
XLogP 3.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(C(=O)O)NS(=O)(=O)c1ccc2c(c1)oc1c2cc(cc1)c1ccc(o1)C)C
Isomeric SMILES CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)oc1c2cc(cc1)c1ccc(o1)C)C
InChI InChI=1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
InChI Key LLJREHOWNIBILL-NRFANRHFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-3-methyl-2-[12-(5-methylfuran-2-yl)-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-sulfonamido]butanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1935285
GtoPdb PubChem SID 178103182
PubChem CID 25122902
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