BioLiP

PDB

BioLiP

PDB CCD ID:

OFX

Number of entries in BioLiP:

Chemical formula:

C20 H21 N7 O

InChI:

InChI=1S/C20H21N7O/c1-25(2)16-7-9-17(10-8-16)26(13-15-11-12-21-22-15)20(28)14-27-19-6-4-3-5-18(19)23-24-27/h3-12H,13-14H2,1-2H3,(H,21,22)

InChIKey:

NAUKDTRKBNSCDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cn1nnc2ccccc21)N(Cc1ccn[NH]1)c1ccc(cc1)N(C)C
CACTVS 3.385	CN(C)c1ccc(cc1)N(Cc2[nH]ncc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)N(Cc2ccn[nH]2)C(=O)Cn3c4ccccc4nn3

Name:

2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1H-pyrazol-5-yl)methyl]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).