SEQ2FUN

BioLiP

PDB CCD ID: JBW
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N4 O S
InChI: InChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22)
InChIKey: XRXYHTFKWSMTFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)C
CACTVS 3.385Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N
OpenEye OEToolkits 1.7.6Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N
Name:5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
ChEMBL: CHEMBL2012958
ZINC: ZINC000068247513
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).