SEQ2FUN

BioLiP

PDB CCD ID: GJI
Number of entries in BioLiP: 2
Chemical formula: C16 H20 N4 O S
InChI: InChI=1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3
InChIKey: HRDOIKMHSZXEOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3csc(n3)N4CCNCC4)CCCC2=O
CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4
Name:3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
ChEMBL: CHEMBL5186561
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).