BioLiP

PDB

BioLiP

PDB CCD ID:

EUO

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O2 S

InChI:

InChI=1S/C14H14N4O2S/c1-15-13-8-12(17-14(18-13)21(2,19)20)9-3-4-11-10(7-9)5-6-16-11/h3-8,16H,1-2H3,(H,15,17,18)

InChIKey:

RTONKOFFKFVXAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3[nH]ccc3c2
OpenEye OEToolkits 2.0.7	CNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)cc[nH]3

Name:

6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine

ChEMBL:

CHEMBL4861375

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).