BioLiP

PDB

BioLiP

PDB CCD ID:

WIG

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N5 O3

InChI:

InChI=1S/C21H18FN5O3/c1-11-15(19(28)18-12(2)24-26(3)20(18)29)8-9-16-17(11)21(30)27(25-23-16)10-13-4-6-14(22)7-5-13/h4-9,29H,10H2,1-3H3

InChIKey:

LWXMALHRJURCMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O)c4c(nn(c4O)C)C

Name:

6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-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).