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BioLiP

PDB CCD ID: D65
Number of entries in BioLiP: 3
Chemical formula: C14 H12 F7 N5 S
InChI: InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F
ACDLabs 12.01FS(F)(F)(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
OpenEye OEToolkits 1.7.6Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)F
Name:2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine;
DSM265
ChEMBL: CHEMBL1956285
DrugBank: DB12397
ZINC: ZINC000073311109
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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