BioLiP

PDB

BioLiP

PDB CCD ID:

OVF

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N5 O

InChI:

InChI=1S/C23H22ClN5O/c1-27(2)19-10-12-20(13-11-19)28(15-17-6-5-7-18(24)14-17)23(30)16-29-22-9-4-3-8-21(22)25-26-29/h3-14H,15-16H2,1-2H3

InChIKey:

DJHGLSHYLFLFFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C)c1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3
CACTVS 3.385	CN(C)c1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34

Name:

2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]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).