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BioLiP

PDB CCD ID: YE3
Number of entries in BioLiP: 2
Chemical formula: C18 H15 F N2 O5 S
InChI: InChI=1S/C18H15FN2O5S/c19-27(25,26)9-8-20-15-7-2-1-4-11(15)12-5-3-6-13-16(12)21-10-14(17(13)22)18(23)24/h1-7,10,20H,8-9H2,(H,21,22)(H,23,24)
InChIKey: GBGLBZXZHJILEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FS(=O)(=O)CCNc1ccccc1c1cccc2c1NC=C(C2=O)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(=O)O)NCCS(=O)(=O)F
CACTVS 3.385OC(=O)C1=CNc2c(cccc2c3ccccc3NCC[S](F)(=O)=O)C1=O
Name:(8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}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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