BioLiP

PDB

BioLiP

PDB CCD ID:

A1L47

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5 O3 S

InChI:

InChI=1S/C22H19N5O3S/c23-19-8-4-5-9-20(19)24-22(28)17-12-10-16(11-13-17)21-14-27(26-25-21)15-31(29,30)18-6-2-1-3-7-18/h1-14H,15,23H2,(H,24,28)

InChIKey:

SOJIATBITBDKBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccccc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4ccccc4N

Name:

N-(2-aminophenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamide;
~{N}-(2-aminophenyl)-4-[1-(phenylsulfonylmethyl)-1,2,3-triazol-4-yl]benzamide

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).