BioLiP

PDB

BioLiP

PDB CCD ID:

A1ERR

Number of entries in BioLiP:

Chemical formula:

C25 H26 F N7 O4

InChI:

InChI=1S/C25H26FN7O4/c1-14(34)29-12-15-10-21(20(35)11-19(15)26)37-18-4-2-16(3-5-18)32-22-23(27)30-13-31-24(22)33(25(32)36)17-6-8-28-9-7-17/h2-5,10-11,13,17,28,35H,6-9,12H2,1H3,(H,29,34)(H2,27,30,31)

InChIKey:

VWOWWIFCUUNYCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N
CACTVS 3.385	CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F

Name:

~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide

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).