BioLiP

PDB

BioLiP

PDB CCD ID:

OQX

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N4 O2

InChI:

InChI=1S/C22H19ClN4O2/c1-29-19-11-9-18(10-12-19)26(14-16-5-4-6-17(23)13-16)22(28)15-27-21-8-3-2-7-20(21)24-25-27/h2-13H,14-15H2,1H3

InChIKey:

RVLKWCGLMRBJIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01	COc1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3

Name:

2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)acetamide

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).