BioLiP

PDB

BioLiP

PDB CCD ID:

O3Q

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O3

InChI:

InChI=1S/C17H19N5O3/c1-4-5-8-22-17(25)14-10(2)11(6-7-13(14)19-20-22)15(23)12-9-18-21(3)16(12)24/h6-7,9,18H,4-5,8H2,1-3H3

InChIKey:

OUDFRWMYZRPLND-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCN1C(=O)c2c(c(ccc2N=N1)C(=O)C3=CNN(C3=O)C)C
CACTVS 3.385	CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O

Name:

3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-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).