BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUK

Number of entries in BioLiP:

Chemical formula:

C23 H19 F4 N7 O

InChI:

InChI=1S/C23H19F4N7O/c1-3-21(35)32-9-18-19(10-32)33(20-4-5-28-11-29-20)22(31-18)14-6-13(16(24)7-17(14)25)15-8-30-34(12(15)2)23(26)27/h4-8,11,23H,3,9-10H2,1-2H3

InChIKey:

CSKGLPHEWSYGAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cnn(c4C)C(F)F)c5ccncn5)C1
CACTVS 3.385	CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C

Name:

1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

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).