SEQ2FUN

BioLiP

PDB CCD ID: RXA
Number of entries in BioLiP: 1
Chemical formula: C9 H5 N O3
InChI: InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C(=O)NC2=O
CACTVS 3.341O=C1NC(=O)c2ccccc2C1=O
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=O)N2
Name:isoquinoline-1,3,4(2H)-trione
ChEMBL: CHEMBL206435
ZINC: ZINC000001599708
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).