BioLiP

PDB

BioLiP

PDB CCD ID:

SYH

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O

InChI:

InChI=1S/C14H16N4O/c1-11-6-8-17(9-7-11)14(19)10-18-13-5-3-2-4-12(13)15-16-18/h2-5H,1,6-10H2

InChIKey:

WYBCNWLSBYEMQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C=C1CCN(CC1)C(=O)Cn2nnc3ccccc23
OpenEye OEToolkits 2.0.7	C=C1CCN(CC1)C(=O)Cn2c3ccccc3nn2

Name:

2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one;
2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethan-1-one;
2-(benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethanone

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).