banyu (I)   Click here for help

GtoPdb Ligand ID: 796

Synonyms: Banyu Compound 1b
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 7
Topological polar surface area 124.79
Molecular weight 480.06
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
Isomeric SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
InChI InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
InChI Key QOHFBKIKGAINLL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
Synonyms Click here for help
Banyu Compound 1b
Database Links Click here for help
Specialist databases
GPCRdb Ligand banyu (I)
Other databases
BindingDB Ligand 50099482
ChEMBL Ligand CHEMBL20921
GtoPdb PubChem SID 135649979
PubChem CID 9913085
Search Google for chemical match using the InChIKey QOHFBKIKGAINLL-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey QOHFBKIKGAINLL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QOHFBKIKGAINLL-UHFFFAOYSA-N