BioLiP

PDB

BioLiP

PDB CCD ID:

PD5

Number of entries in BioLiP:

Chemical formula:

C22 H20 F3 N7 O

InChI:

InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)

InChIKey:

LEERPLGXOHLQPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N
CACTVS 3.341	CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4

Name:

1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea;
1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

ZINC:

ZINC000039193038

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).