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BioLiP Library

PDB CCD ID: D7R
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F2 N4 O4 S
InChI: InChI=1S/C20H16F2N4O4S/c1-11-5-16(26-10-24-25-19(27)18(11)26)14-6-12(9-31(2,28)29)8-23-20(14)30-17-4-3-13(21)7-15(17)22/h3-8,10H,9H2,1-2H3,(H,25,27)
InChIKey: ZZEZLTPORDOZNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
OpenEye OEToolkits 2.0.7Cc1cc(n2c1C(=O)NN=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C
Name:6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
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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