BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBB

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O2

InChI:

InChI=1S/C14H17N3O2/c1-11(2)19-13(18)8-9-17-10-15-14(16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3

InChIKey:

SHWWXNADDRIENT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CC(C)OC(=O)CCn1cnc(n1)c2ccccc2
ACDLabs 14.52	CC(C)OC(=O)CCn1cnc(n1)c1ccccc1

Name:

propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate

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).