BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWB

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl F2 N6 O2 S

InChI:

InChI=1S/C18H17ClF2N6O2S/c1-9-15(30(28,29)27-18-25-10(2)17(19)11(3)26-18)4-5-16(24-9)23-6-12-13(20)7-22-8-14(12)21/h4-5,7-8H,6H2,1-3H3,(H,23,24)(H,25,26,27)

InChIKey:

DGHNRLUPLTVNCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S(=O)(Nc1nc(C)c(Cl)c(C)n1)c1ccc(NCc2c(F)cncc2F)nc1C
OpenEye OEToolkits 3.1.0.0	Cc1c(ccc(n1)NCc2c(cncc2F)F)S(=O)(=O)Nc3nc(c(c(n3)C)Cl)C
CACTVS 3.385	Cc1nc(N[S](=O)(=O)c2ccc(NCc3c(F)cncc3F)nc2C)nc(C)c1Cl

Name:

N-(5-chloro-4,6-dimethylpyrimidin-2-yl)-6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-2-methylpyridine-3-sulfonamide

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).