SEQ2FUN

BioLiP

PDB CCD ID: A1AIM
Number of entries in BioLiP: 2
Chemical formula: C24 H17 F N2 O7 S
InChI: InChI=1S/C24H17FN2O7S/c25-35(32,33)34-20-11-15(23(29)27-12-14-5-2-1-3-6-14)9-10-16(20)17-7-4-8-18-21(17)26-13-19(22(18)28)24(30)31/h1-11,13H,12H2,(H,26,28)(H,27,29)(H,30,31)
InChIKey: OZKSCFDEHDSVKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)c3cccc4c3NC=C(C4=O)C(=O)O
CACTVS 3.385OC(=O)C1=CNc2c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4ccccc4)C1=O
ACDLabs 12.01FS(=O)(=O)Oc1cc(ccc1c1cccc2c1NC=C(C2=O)C(=O)O)C(=O)NCc1ccccc1
Name:(8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-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).