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BioLiP

PDB CCD ID: YCI
Number of entries in BioLiP: 2
Chemical formula: C16 H10 F N O6 S
InChI: InChI=1S/C16H10FNO6S/c17-25(22,23)24-10-6-4-9(5-7-10)11-2-1-3-12-14(11)18-8-13(15(12)19)16(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKey: RUPVSIWTYCGYAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O)cc3)C1=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)C(=O)C(=CN2)C(=O)O)c3ccc(cc3)OS(=O)(=O)F
ACDLabs 12.01FS(=O)(=O)Oc1ccc(cc1)c1cccc2c1NC=C(C2=O)C(=O)O
Name:8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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