SEQ2FUN

BioLiP

PDB CCD ID: 4K8
Number of entries in BioLiP: 3
Chemical formula: C10 H7 N O2
InChI: InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2cnc(cc2c1)C(=O)O
ACDLabs 12.01c2c1c(cc(C(O)=O)nc1)ccc2
CACTVS 3.385OC(=O)c1cc2ccccc2cn1
Name:isoquinoline-3-carboxylic acid
ChEMBL: CHEMBL1728638
ZINC: ZINC000000158608
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).