BioLiP

PDB

BioLiP

PDB CCD ID:

Y7T

Number of entries in BioLiP:

Chemical formula:

C25 H23 F N8 O2

InChI:

InChI=1S/C25H23FN8O2/c1-17(35)31-6-8-32(9-7-31)21-4-5-24-22(11-21)25(36)33(16-28-24)14-20-15-34(30-29-20)13-18-2-3-19(12-27)23(26)10-18/h2-5,10-11,15-16H,6-9,13-14H2,1H3

InChIKey:

FALMHAHJTTZSNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(=O)N1CCN(CC1)c1ccc2N=CN(Cc3cn(Cc4cc(F)c(C#N)cc4)nn3)C(=O)c2c1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)Cc4cn(nn4)Cc5ccc(c(c5)F)C#N
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(C#N)c(F)c5)nn4)C(=O)c3c2

Name:

4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile

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).