BioLiP

PDB

BioLiP

PDB CCD ID:

PD3

Number of entries in BioLiP:

Chemical formula:

C25 H24 F3 N7 O

InChI:

InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)

InChIKey:

RKZUINFXRREENO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N
CACTVS 3.341	Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5

Name:

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

ZINC:

ZINC000039715027

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).