BioLiP

PDB

BioLiP

PDB CCD ID:

B2K

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O2 S

InChI:

InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)

InChIKey:

XUOYIZBDMDPDEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
CACTVS 3.370	Cc1ccc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)S(=O)(=O)c2cc(nc(n2)N)C

Name:

4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine

ChEMBL:

CHEMBL1834091

ZINC:

ZINC000002562056

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).