BioLiP

PDB

BioLiP

PDB CCD ID:

CTK

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O4 S

InChI:

InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)

InChIKey:

ALTOEXIXSCQSCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O
CACTVS 3.385	C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O

Name:

2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid

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).