BioLiP

PDB

BioLiP

PDB CCD ID:

YDS

Number of entries in BioLiP:

Chemical formula:

C16 H19 N5 O3

InChI:

InChI=1S/C16H19N5O3/c1-16(2,3)14(22)18-11-7-10(8-17)5-6-12(11)24-9-13-19-20-15(23)21(13)4/h5-7H,9H2,1-4H3,(H,18,22)(H,20,23)

InChIKey:

XAIVMWFPGMHHJC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)Nc1cc(ccc1OCC2=NNC(=O)N2C)C#N
ACDLabs 12.01	CC(C)(C)C(=O)Nc1cc(C#N)ccc1OCC1=NNC(=O)N1C
CACTVS 3.385	CN1C(=O)NN=C1COc2ccc(cc2NC(=O)C(C)(C)C)C#N

Name:

N-{5-cyano-2-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenyl}-2,2-dimethylpropanamide

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).