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BioLiP

PDB CCD ID: IXQ
Number of entries in BioLiP: 2
Chemical formula: C19 H17 Cl F N7 O2 S
InChI: InChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-6-23-19)10-24-16-5-7-22-17(27-16)18-25-14-8-12(20)13(21)9-15(14)26-18/h3-9H,10H2,1-2H3,(H,25,26)(H,22,24,27)
InChIKey: SSZBLNIVOGDOJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4cc(c(cc4n3)F)Cl)S(=O)(=O)C
CACTVS 3.385CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O
Name:N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide;
N-(3-{[2-(5-Chloro-6-fluoro-1H-benzoimidazol-2-yl)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-N-methyl-methanesulfonamide
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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