BioLiP

PDB

BioLiP

PDB CCD ID:

P5H

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O4 S

InChI:

InChI=1S/C10H15N3O4S/c1-7-3-4-8(10(15)13-7)9(14)11-5-6-12-18(2,16)17/h3-4,8,12H,5-6H2,1-2H3,(H,11,14)/t8-/m0/s1

InChIKey:

GMIZUAADSVWSGE-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=NC(=O)[CH](C=C1)C(=O)NCCN[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	CC1=NC(=O)C(C=C1)C(=O)NCCNS(=O)(=O)C
CACTVS 3.385	CC1=NC(=O)[C@@H](C=C1)C(=O)NCCN[S](C)(=O)=O

Name:

6-methyl-~{N}-[2-(methylsulfonylamino)ethyl]-2-oxidanylidene-3~{H}-pyridine-3-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).