SEQ2FUN

BioLiP

PDB CCD ID: A1BHQ
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl N6 O S
InChI: InChI=1S/C22H21ClN6OS/c1-13-12-25-22(31-13)28-21(30)15-3-2-4-17-19(15)27-20(26-17)16-11-14(23)5-6-18(16)29-9-7-24-8-10-29/h2-6,11-12,24H,7-10H2,1H3,(H,26,27)(H,25,28,30)
InChIKey: SNVTYGYDXCJDLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(NC(=O)c2cccc3[nH]c(nc23)c4cc(Cl)ccc4N5CCNCC5)nc1
OpenEye OEToolkits 3.1.0.0Cc1cnc(s1)NC(=O)c2cccc3c2nc([nH]3)c4cc(ccc4N5CCNCC5)Cl
ACDLabs 14.52Cc1cnc(NC(=O)c2cccc3[NH]c(nc32)c2cc(Cl)ccc2N2CCNCC2)s1
Name:(2M)-2-[5-chloro-2-(piperazin-1-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-1,3-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).