SEQ2FUN

BioLiP

PDB CCD ID: 5DN
Number of entries in BioLiP: 4
Chemical formula: C16 H9 Br F N O2
InChI: InChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
InChIKey: AONAJNHHHRKZDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O
CACTVS 3.385OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O
Name:2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
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).