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BioLiP

PDB CCD ID: KA4
Number of entries in BioLiP: 1
Chemical formula: C19 H12 Cl2 F2 N4 O3 S
InChI: InChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26)
InChIKey: VJXAWOQPYMAEFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F
CACTVS 3.385Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F
ACDLabs 12.01Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F
Name:N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-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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