SEQ2FUN

BioLiP

PDB CCD ID: A1ACL
Number of entries in BioLiP: 15
Chemical formula: C12 H8 Cl2 N4 O
InChI: InChI=1S/C12H8Cl2N4O/c13-10-11(14)15-5-16-12(10)17-7-1-2-8-6(3-7)4-9(19)18-8/h1-3,5H,4H2,(H,18,19)(H,15,16,17)
InChIKey: BBFLDVQVTYHLEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Nc3c(c(ncn3)Cl)Cl)CC(=O)N2
CACTVS 3.385Clc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1Cl
ACDLabs 12.01Clc1c(Cl)ncnc1Nc1cc2CC(=O)Nc2cc1
Name:5-[(5,6-dichloropyrimidin-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).