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BioLiP Library

PDB CCD ID: AF0
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F4 N2 O3 S
InChI: InChI=1S/C20H20F4N2O3S/c1-3-8-26-15-6-5-13(9-12(15)4-7-16(26)27)25-30(28,29)10-14-19(23)17(21)11(2)18(22)20(14)24/h5-6,9,25H,3-4,7-8,10H2,1-2H3
InChIKey: RHRMCQAKLLGSMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F
Name:N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide;
AMF4

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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