compound 34 [PMID: 20409708]   Click here for help

GtoPdb Ligand ID: 6321

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 62.56
Molecular weight 350.16
XLogP 4.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)N1CC(OC1=O)COc1ccc(cc1)C(C)(C)C
Isomeric SMILES N#Cc1cccc(c1)N1C[C@H](OC1=O)COc1ccc(cc1)C(C)(C)C
InChI InChI=1S/C21H22N2O3/c1-21(2,3)16-7-9-18(10-8-16)25-14-19-13-23(20(24)26-19)17-6-4-5-15(11-17)12-22/h4-11,19H,13-14H2,1-3H3/t19-/m0/s1
InChI Key YFJUDGZIRPWFBS-IBGZPJMESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(5S)-5-(4-tert-butylphenoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 34 [PMID: 20409708]
Other databases
ChEMBL Ligand CHEMBL1094763
GtoPdb PubChem SID 178102939
PubChem CID 46830123
Search Google for chemical match using the InChIKey YFJUDGZIRPWFBS-IBGZPJMESA-N
Search Google for chemicals with the same backbone YFJUDGZIRPWFBS
UniChem Compound Search for chemical match using the InChIKey YFJUDGZIRPWFBS-IBGZPJMESA-N
UniChem Connectivity Search for chemical match using the InChIKey YFJUDGZIRPWFBS-IBGZPJMESA-N