BioLiP

PDB

BioLiP

PDB CCD ID:

NKU

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O

InChI:

InChI=1S/C16H15ClN4O/c1-20(10-12-5-4-6-13(17)9-12)16(22)11-21-15-8-3-2-7-14(15)18-19-21/h2-9H,10-11H2,1H3

InChIKey:

HSYVELSOLBWEKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)CN(C)C(=O)Cn1nnc2ccccc21
OpenEye OEToolkits 2.0.7	CN(Cc1cccc(c1)Cl)C(=O)Cn2c3ccccc3nn2
CACTVS 3.385	CN(Cc1cccc(Cl)c1)C(=O)Cn2nnc3ccccc23

Name:

2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide

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).