BioLiP

PDB

BioLiP

PDB CCD ID:

XOL

Number of entries in BioLiP:

Chemical formula:

C21 H20 N6 O S

InChI:

InChI=1S/C21H20N6OS/c28-20(26-21-23-10-13-29-21)15-5-3-6-16-18(15)25-19(24-16)14-4-1-2-7-17(14)27-11-8-22-9-12-27/h1-7,10,13,22H,8-9,11-12H2,(H,24,25)(H,23,26,28)

InChIKey:

IXJIKFKXRZPAPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2[nH]c3cccc(c3n2)C(=O)Nc4nccs4)N5CCNCC5
ACDLabs 12.01	O=C(Nc1nccs1)c1cccc2[NH]c(nc12)c1ccccc1N1CCNCC1

Name:

(2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

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).