BioLiP

PDB

BioLiP

PDB CCD ID:

5MS

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2 S

InChI:

InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)

InChIKey:

CXQRKICWSCAUGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(Nc1c(ccc(c1)Nc3ncnc(c2ccccc2)c3)C)C
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3ccccc3
CACTVS 3.341	Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O

Name:

N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

ChEMBL:

CHEMBL469117

DrugBank:

DB07175

ZINC:

ZINC000039205138

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).