BioLiP

PDB

BioLiP

PDB CCD ID:

CV4

Number of entries in BioLiP:

Chemical formula:

C18 H16 F3 N5 O2 S

InChI:

InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)

InChIKey:

UNIMPGVNGHKXEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F
ACDLabs 12.01	c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3
CACTVS 3.385	CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1

Name:

N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide

ChEMBL:

CHEMBL4102890

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).