BioLiP

PDB

BioLiP

PDB CCD ID:

WSY

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O2

InChI:

InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)

InChIKey:

ZEQPXXPPGJVSJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1(CCC(=O)O)c(C)nc(n1)C
CACTVS 3.385	Cc1nn(CCC(O)=O)c(C)n1
OpenEye OEToolkits 2.0.7	Cc1nc(n(n1)CCC(=O)O)C

Name:

3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid

ZINC:

ZINC000000818919

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).