SEQ2FUN

BioLiP

PDB CCD ID: A1ACA
Number of entries in BioLiP: 15
Chemical formula: C12 H8 Br Cl N4 O
InChI: InChI=1S/C12H8BrClN4O/c13-8-5-15-12(14)18-11(8)16-7-1-2-9-6(3-7)4-10(19)17-9/h1-3,5H,4H2,(H,17,19)(H,15,16,18)
InChIKey: SJAZGXTVTZRNRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1
CACTVS 3.385Clc1ncc(Br)c(Nc2ccc3NC(=O)Cc3c2)n1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Nc3c(cnc(n3)Cl)Br)CC(=O)N2
Name:5-[(5-bromo-2-chloropyrimidin-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).