BioLiP

PDB

BioLiP

PDB CCD ID:

BYH

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 S2

InChI:

InChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)

InChIKey:

KDPSGIFCBZTBEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14
ACDLabs 12.01	S=C2N(c1ccccc1N2CCSc4nc3ccccc3n4)C
OpenEye OEToolkits 1.7.0	CN1c2ccccc2N(C1=S)CCSc3[nH]c4ccccc4n3

Name:

1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione

ChEMBL:

CHEMBL1738777

ZINC:

ZINC000000034355

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).