BioLiP

PDB

BioLiP

PDB CCD ID:

A1CAD

Number of entries in BioLiP:

Chemical formula:

C23 H24 F2 N8 O2 S

InChI:

InChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31)

InChIKey:

POKVQQVLRJLUAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc(c1)c2nc(nc(Nc3cc(C)[nH]n3)c2C4CC4)N(C)c5c(F)cc(cc5F)[S](C)(=O)=O
ACDLabs 14.52	CS(=O)(=O)c1cc(F)c(c(F)c1)N(C)c1nc(Nc2cc(C)[NH]n2)c(C2CC2)c(n1)c1cn(C)cn1
OpenEye OEToolkits 3.1.0.0	Cc1cc(n[nH]1)Nc2c(c(nc(n2)N(C)c3c(cc(cc3F)S(=O)(=O)C)F)c4cn(cn4)C)C5CC5

Name:

5-cyclopropyl-N~2~-[2,6-difluoro-4-(methanesulfonyl)phenyl]-N~2~-methyl-6-(1-methyl-1H-imidazol-4-yl)-N~4~-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

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).