SEQ2FUN

BioLiP

PDB CCD ID: HQ2
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N3 O3
InChI: InChI=1S/C14H15N3O3/c18-12-2-1-10(14(19)20)11-7-9(8-16-13(11)12)17-5-3-15-4-6-17/h1-2,7-8,15,18H,3-6H2,(H,19,20)
InChIKey: TUTIPJBLHAOGRW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c1cc(cnc1c(O)cc2)N3CCNCC3
OpenEye OEToolkits 1.7.2c1cc(c2c(c1C(=O)O)cc(cn2)N3CCNCC3)O
CACTVS 3.370OC(=O)c1ccc(O)c2ncc(cc12)N3CCNCC3
Name:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
ChEMBL: CHEMBL1315670
ZINC: ZINC000064492130
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).