BioLiP

PDB

BioLiP

PDB CCD ID:

Y2L

Number of entries in BioLiP:

Chemical formula:

C14 H14 F3 N7 O2

InChI:

InChI=1S/C14H14F3N7O2/c1-8-18-22-24(21-8)6-9-5-10(14(15,16)17)3-4-11(9)26-7-12-19-20-13(25)23(12)2/h3-5H,6-7H2,1-2H3,(H,20,25)

InChIKey:

KCJQOLUHLQCUST-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)OCC1=NNC(=O)N1C
CACTVS 3.385	CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1nnn(n1)Cc2cc(ccc2OCC3=NNC(=O)N3C)C(F)(F)F

Name:

4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-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).