BioLiP

PDB

BioLiP

PDB CCD ID:

M0X

Number of entries in BioLiP:

Chemical formula:

C21 H21 N5 O S

InChI:

InChI=1S/C21H21N5OS/c1-24(2)17-7-9-18(10-8-17)25(13-16-11-12-28-15-16)21(27)14-26-20-6-4-3-5-19(20)22-23-26/h3-12,15H,13-14H2,1-2H3

InChIKey:

UEXLZKRRYKGPRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
CACTVS 3.385	CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01	O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C

Name:

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