SEQ2FUN

BioLiP

PDB CCD ID: 740
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N5 O3 S
InChI: InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
InChIKey: ZXYIRNXOAJYLCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5
CACTVS 3.341O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O
ACDLabs 10.04O=S5(=O)N(c1ccc2c(c1)c(nn2)NC(=O)Cc4ccc(N3CCCCC3)cc4)CCC5
Name:N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
ChEMBL: CHEMBL258040
DrugBank: DB07220
ZINC: ZINC000020149031
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).