BioLiP

PDB

BioLiP

PDB CCD ID:

XZS

Number of entries in BioLiP:

Chemical formula:

C27 H33 F3 N6 O2 S

InChI:

InChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34)

InChIKey:

YJTYYXRVQGLUFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2c(cc(c(C1CCN(CC1)C)c2F)F)Nc3nc(c(C)cn3)Nc4ccc(F)c(NS(C(C)(C)C)(=O)=O)c4
OpenEye OEToolkits 2.0.7	Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc3cc(c(c(c3)F)C4CCN(CC4)C)F
CACTVS 3.385	CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F

Name:

N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide

ChEMBL:

CHEMBL4744236

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).