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BioLiP

PDB CCD ID: 80V
Number of entries in BioLiP: 2
Chemical formula: C23 H22 F N O6 S
InChI: InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28)
InChIKey: OJLXEIKKMUTWLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 2.0.7CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C
ACDLabs 12.01FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O
Name:4-[6-({4-[(fluorosulfonyl)oxy]phenyl}ethynyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl]-4-oxobutanoic 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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