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BioLiP

PDB CCD ID: Y9G
Number of entries in BioLiP: 2
Chemical formula: C12 H11 F N2 O5 S
InChI: InChI=1S/C12H11FN2O5S/c13-21(19,20)5-4-14-9-3-1-2-7-10(9)15-6-8(11(7)16)12(17)18/h1-3,6,14H,4-5H2,(H,15,16)(H,17,18)
InChIKey: IOSKNPKLXSTGAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C(=O)O
ACDLabs 12.01FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(=O)O
Name:8-{[2-(fluorosulfonyl)ethyl]amino}-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).
  • 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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