BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRA

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N4 O4 S

InChI:

InChI=1S/C19H17ClN4O4S/c1-13-19(28-12-29(26,27)16-6-2-5-15(20)8-16)23-11-17(24-13)18(25)22-10-14-4-3-7-21-9-14/h2-9,11H,10,12H2,1H3,(H,22,25)

InChIKey:

AGCORPYNBJHXJT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(cnc1OC[S](=O)(=O)c2cccc(Cl)c2)C(=O)NCc3cccnc3
OpenEye OEToolkits 3.1.0.0	Cc1c(ncc(n1)C(=O)NCc2cccnc2)OCS(=O)(=O)c3cccc(c3)Cl
ACDLabs 14.52	Clc1cccc(c1)S(=O)(=O)COc1ncc(nc1C)C(=O)NCc1cccnc1

Name:

5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide

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).