BioLiP

PDB

BioLiP

PDB CCD ID:

4XP

Number of entries in BioLiP:

Chemical formula:

C9 H14 N6

InChI:

InChI=1S/C9H14N6/c1-14-6-8(10-12-14)4-3-5-9-7-15(2)13-11-9/h6-7H,3-5H2,1-2H3

InChIKey:

NXBVOKRBXODKCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cn1cc(nn1)CCCc2cn(nn2)C
ACDLabs 12.01	C(Cc1nnn(C)c1)Cc2nnn(c2)C
CACTVS 3.385	Cn1cc(CCCc2cn(C)nn2)nn1

Name:

4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)

ZINC:

ZINC000584905142

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).