BioLiP

PDB

BioLiP

PDB CCD ID:

LWO

Number of entries in BioLiP:

Chemical formula:

C20 H19 N5 O S

InChI:

InChI=1S/C20H19N5OS/c1-21-16-6-8-17(9-7-16)24(12-15-10-11-27-14-15)20(26)13-25-19-5-3-2-4-18(19)22-23-25/h2-11,14,21H,12-13H2,1H3

InChIKey:

RMLYDSUPMGBCJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
ACDLabs 12.01	O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC)cc1
CACTVS 3.385	CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34

Name:

2-(1H-benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide

ChEMBL:

CHEMBL2442059

ZINC:

ZINC000096940059

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).