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BioLiP

PDB CCD ID: A2V
Number of entries in BioLiP: 1
Chemical formula: C20 H22 F2 N2 O3 S
InChI: InChI=1S/C20H22F2N2O3S/c1-3-8-24-19-6-5-16(11-15(19)4-7-20(24)25)23-28(26,27)12-14-9-17(21)13(2)18(22)10-14/h5-6,9-11,23H,3-4,7-8,12H2,1-2H3
InChIKey: XZSGULACVTVKML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F
ACDLabs 12.01c1(cc(F)c(C)c(c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
Name:1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
AMF2beta
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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