SEQ2FUN

BioLiP

PDB CCD ID: A1ACB
Number of entries in BioLiP: 15
Chemical formula: C13 H11 Cl N4 O S
InChI: InChI=1S/C13H11ClN4OS/c1-20-13-15-6-9(14)12(18-13)16-8-2-3-10-7(4-8)5-11(19)17-10/h2-4,6H,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKey: WEMZFBNUWFOLKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSc1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl
CACTVS 3.385CSc1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1
ACDLabs 12.01Clc1cnc(SC)nc1Nc1cc2CC(=O)Nc2cc1
Name:5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
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).