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BioLiP

PDB CCD ID: NVH
Number of entries in BioLiP: 2
Chemical formula: C19 H13 F3 N4 O5 S2
InChI: InChI=1S/C19H13F3N4O5S2/c1-32(28,29)13-7-12(8-23-9-13)26-19(27)25(10-14-15(21)5-11(20)6-16(14)22)18-17(33(26,30)31)3-2-4-24-18/h2-9H,10H2,1H3
InChIKey: LWKUASRJTUZHSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cnc1)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F
Name:2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
ChEMBL: CHEMBL4592653
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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