BioLiP

PDB

BioLiP

PDB CCD ID:

Y1C

Number of entries in BioLiP:

Chemical formula:

C6 H7 Br2 N3 O

InChI:

InChI=1S/C6H7Br2N3O/c1-4(12)2-3-11-9-5(7)6(8)10-11/h2-3H2,1H3

InChIKey:

RMKPYMITZGUNDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)CCn1nc(Br)c(Br)n1
OpenEye OEToolkits 2.0.7	CC(=O)CCn1nc(c(n1)Br)Br
CACTVS 3.385	CC(=O)CCn1nc(Br)c(Br)n1

Name:

4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-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).