BioLiP

PDB

BioLiP

PDB CCD ID:

OGF

Number of entries in BioLiP:

Chemical formula:

C21 H20 N6 O2 S

InChI:

InChI=1S/C21H20N6O2S/c1-22-21(29)23-16-6-8-17(9-7-16)26(12-15-10-11-30-14-15)20(28)13-27-19-5-3-2-4-18(19)24-25-27/h2-11,14H,12-13H2,1H3,(H2,22,23,29)

InChIKey:

VEPQAUCCEYXBOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01	O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)NC)cc1
OpenEye OEToolkits 2.0.7	CNC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

Name:

2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)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).