BioLiP

PDB

BioLiP

PDB CCD ID:

4WE

Number of entries in BioLiP:

Chemical formula:

C25 H32 F N7 O

InChI:

InChI=1S/C25H32FN7O/c1-17(2)33-18(3)28-16-22(33)23-21(26)15-29-25(31-23)30-20-9-7-19(8-10-20)24(34)27-11-14-32-12-5-4-6-13-32/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30,31)

InChIKey:

PGXDTVQNUCGXDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCCCC2)=O)cc3)n4)F
OpenEye OEToolkits 1.9.2	Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F
CACTVS 3.385	CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F

Name:

4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide

ZINC:

ZINC000584905147

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).