BioLiP

PDB

BioLiP

PDB CCD ID:

G7T

Number of entries in BioLiP:

Chemical formula:

C26 H24 F4 N6 O2

InChI:

InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)

InChIKey:

QTIJDEKGLBXUPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4ccc(c(c4)C(F)(F)F)F

Name:

~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide

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).