SEQ2FUN

BioLiP

PDB CCD ID: A1BHP
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O S
InChI: InChI=1S/C22H22N6OS/c1-14-13-30-22(24-14)27-21(29)16-6-4-7-17-19(16)26-20(25-17)15-5-2-3-8-18(15)28-11-9-23-10-12-28/h2-8,13,23H,9-12H2,1H3,(H,25,26)(H,24,27,29)
InChIKey: XFFHSVKASCGESU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cc1csc(NC(=O)c2cccc3[NH]c(nc32)c2ccccc2N2CCNCC2)n1
OpenEye OEToolkits 3.1.0.0Cc1csc(n1)NC(=O)c2cccc3c2nc([nH]3)c4ccccc4N5CCNCC5
CACTVS 3.385Cc1csc(NC(=O)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5)n1
Name:(2M)-N-(4-methyl-1,3-thiazol-2-yl)-2-[2-(piperazin-1-yl)phenyl]-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).