BioLiP

PDB

BioLiP

PDB CCD ID:

SQ2

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O

InChI:

InChI=1S/C14H18N4O/c1-11-6-8-17(9-7-11)14(19)10-18-13-5-3-2-4-12(13)15-16-18/h2-5,11H,6-10H2,1H3

InChIKey:

CTUYCKVPYLPOTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCN(CC1)C(=O)Cn2c3ccccc3nn2
CACTVS 3.385	CC1CCN(CC1)C(=O)Cn2nnc3ccccc23

Name:

2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one;
2-(benzotriazol-1-yl)-1-(4-methylpiperidin-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).