BioLiP

PDB

BioLiP

PDB CCD ID:

A1BHF

Number of entries in BioLiP:

Chemical formula:

C27 H23 F6 N9 O

InChI:

InChI=1S/C27H23F6N9O/c1-40-11-18(27(31,32)33)38-22(40)16-5-3-14(4-6-16)10-41-23-17(42(25(41)34)12-26(28,29)30)9-35-21(39-23)19-20(15-7-8-15)36-13-37-24(19)43-2/h3-6,9,11,13,15,34H,7-8,10,12H2,1-2H3

InChIKey:

NKGSHRLGUQURMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc(nc1c2ccc(cc2)CN3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)N(C3=N)CC(F)(F)F)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1nc(n(C)c1)c1ccc(cc1)CN1c2nc(ncc2N(CC(F)(F)F)C1=N)c1c(ncnc1OC)C1CC1
CACTVS 3.385	COc1ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3

Name:

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine

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).