BioLiP

PDB

BioLiP

PDB CCD ID:

Q2H

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 N6 O2 S

InChI:

InChI=1S/C19H17F3N6O2S/c1-28(31(2,29)30)17-13(7-6-10-23-17)11-24-16-15(19(20,21)22)12-25-18(27-16)26-14-8-4-3-5-9-14/h3-12H,1-2H3,(H,25,26,27)/b24-11+

InChIKey:

VFFKRZSCSCRTSV-BHGWPJFGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C
OpenEye OEToolkits 2.0.7	CN(c1c(cccn1)C=Nc2c(cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385	CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O

Name:

~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide

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).