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BioLiP

PDB CCD ID: KA7
Number of entries in BioLiP: 1
Chemical formula: C18 H12 Cl F2 N5 O3 S
InChI: InChI=1S/C18H12ClF2N5O3S/c1-29-17-15(6-11(19)9-23-17)30(27,28)26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25)
InChIKey: JGHVXJKGYJYWOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cnc3OC)Cl)(=O)=O)F
OpenEye OEToolkits 2.0.6COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F
CACTVS 3.385COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F
Name:N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide
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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