BioLiP

PDB

BioLiP

PDB CCD ID:

D7R

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	Cc1cc(n2C=NNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F
OpenEye OEToolkits 2.0.7	Cc1cc(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, Lydia 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).