BioLiP

PDB

BioLiP

PDB CCD ID:

AK3

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 N8 O S

InChI:

InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)

InChIKey:

UOLCZAFAGDOUFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nc3)c12
OpenEye OEToolkits 1.5.0	Cn1c2c(cn1)ncnc2NCCc3cnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F
ACDLabs 10.04	O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)(F)F

Name:

1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

DrugBank:

DB07362

ZINC:

ZINC000034602280

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).