BioLiP

PDB

BioLiP

PDB CCD ID:

A1BWW

Number of entries in BioLiP:

Chemical formula:

C26 H22 F3 N7 O

InChI:

InChI=1S/C26H22F3N7O/c1-36-12-19(26(27,28)29)34-24(36)16-5-3-14(4-6-16)9-17-10-30-18-11-31-23(35-21(17)18)20-22(15-7-8-15)32-13-33-25(20)37-2/h3-6,10-13,15,30H,7-9H2,1-2H3

InChIKey:

ONJHDRGRJAZAHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cn1cc(nc1c1ccc(Cc2c[NH]c3cnc(nc32)c2c(ncnc2OC)C2CC2)cc1)C(F)(F)F
CACTVS 3.385	COc1ncnc(C2CC2)c1c3ncc4[nH]cc(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3
OpenEye OEToolkits 3.1.0.0	Cn1cc(nc1c2ccc(cc2)Cc3c[nH]c4c3nc(nc4)c5c(ncnc5OC)C6CC6)C(F)(F)F

Name:

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-5H-pyrrolo[3,2-d]pyrimidine

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).