BioLiP

PDB

BioLiP

PDB CCD ID:

XGC

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O4 S2

InChI:

InChI=1S/C15H17N3O4S2/c1-22-14-6-5-11(8-17-14)10-3-2-4-12(7-10)24(20,21)18-15(19)13(16)9-23/h2-8,13,23H,9,16H2,1H3,(H,18,19)/t13-/m0/s1

InChIKey:

LQDUHWTWGXAMOC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)C(CS)N
ACDLabs 12.01	COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=O)C(N)CS
OpenEye OEToolkits 2.0.7	COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)[C@H](CS)N
CACTVS 3.385	COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[CH](N)CS
CACTVS 3.385	COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS

Name:

N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide

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).