SEQ2FUN

BioLiP

PDB CCD ID: GNY
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N O3
InChI: InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)
InChIKey: KGDOGYITTVCUJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cccc2c(O)c(cnc12)C(O)=O
ACDLabs 12.01c2c(c(c1c(c(C(C)C)ccc1)n2)O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cccc2c1ncc(c2O)C(=O)O
Name:4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid
ChEMBL: CHEMBL217429
ZINC: ZINC000000151629
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).