BioLiP

PDB

BioLiP

PDB CCD ID:

EDM

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O2 S

InChI:

InChI=1S/C9H13N3O2S/c1-5-7-6-8(12(2)3)11-9(10-7)15(4,13)14/h5-6H,1H2,2-4H3

InChIKey:

LWXYVFFCCMAZFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O
ACDLabs 11.02	O=S(=O)(c1nc(\C=C)cc(n1)N(C)C)C
OpenEye OEToolkits 1.7.0	CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C

Name:

6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine

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).