SEQ2FUN

BioLiP

PDB CCD ID: CP9
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N4 O S
InChI: InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
InChIKey: WUOLYUKMMRCXGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
CACTVS 3.341Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
OpenEye OEToolkits 1.5.0Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O
Name:3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE;
CP-94,707
DrugBank: DB07578
ZINC: ZINC000000591635
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).