BioLiP

PDB

BioLiP

PDB CCD ID:

KPK

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O2 S2

InChI:

InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)

InChIKey:

YSOMBHFITHOMPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cccc2scc(Cn3c(SCCCC(O)=O)nc4ccccc34)c12
OpenEye OEToolkits 1.7.6	Cc1cccc2c1c(cs2)Cn3c4ccccc4nc3SCCCC(=O)O
ACDLabs 12.01	O=C(O)CCCSc2nc1ccccc1n2Cc3c4c(cccc4sc3)C

Name:

4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid

ChEMBL:

CHEMBL1807642

ZINC:

ZINC000034608219

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).