BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZ7

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl F N6 O2

InChI:

InChI=1S/C23H18ClFN6O2/c1-2-21(32)30-11-17-18(12-30)31(20-8-9-26-13-27-20)22(28-17)14-4-3-5-15(10-14)33-23-16(24)6-7-19(25)29-23/h3-10,13H,2,11-12H2,1H3

InChIKey:

VLZBIJTVQUIFKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)Oc4c(ccc(n4)F)Cl)c5ccncn5)C1
CACTVS 3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cccc(Oc5nc(F)ccc5Cl)c4

Name:

1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-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).