SEQ2FUN

BioLiP

PDB CCD ID: 4CN
Number of entries in BioLiP: 2
Chemical formula: C13 H12 N2 O S
InChI: InChI=1S/C13H12N2OS/c1-8-14-11(7-17-8)9-3-4-12-10(5-9)6-13(16)15(12)2/h3-5,7H,6H2,1-2H3
InChIKey: ZBEXFNOIOKBKIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)Cc2cc(ccc12)c3csc(C)n3
ACDLabs 12.01Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O
OpenEye OEToolkits 1.9.2Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C
Name:1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
ChEMBL: CHEMBL3775440
ZINC: ZINC000008270331
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).