BioLiP

PDB

BioLiP

PDB CCD ID:

8DN

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3

InChI:

InChI=1S/C11H13N3/c1-8-4-9(2)6-11(5-8)14-7-10(3)12-13-14/h4-7H,1-3H3

InChIKey:

BNUSQUIRQQKLJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)cc(c1)n2cc(C)nn2
ACDLabs 12.01	Cc1cc(C)cc(c1)n1cc(C)nn1
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)n2cc(nn2)C)C

Name:

1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole

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).