SEQ2FUN

BioLiP

PDB CCD ID: 5E1
Number of entries in BioLiP: 2
Chemical formula: C16 H10 Br N O2
InChI: InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
InChIKey: KBIDGMKRLPPRNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)O
CACTVS 3.385OC(=O)c1cc(nc2ccccc12)c3cccc(Br)c3
Name:2-(3-bromophenyl)quinoline-4-carboxylic acid
ZINC: ZINC000000035843
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).