SEQ2FUN

BioLiP

PDB CCD ID: QUK
Number of entries in BioLiP: 8
Chemical formula: C13 H15 N3 O3
InChI: InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
InChIKey: QGMHWPPZJKLYHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN
CACTVS 3.385NCCCOc1cc(nc2c(N)cccc12)C(O)=O
Name:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
ZINC: ZINC000584905661
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).