BioLiP

PDB

BioLiP

PDB CCD ID:

EX3

Number of entries in BioLiP:

Chemical formula:

C27 H30 F N7 O

InChI:

InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1

InChIKey:

RIJUCCOLHSAZPO-GOTSBHOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5C[C@@H]6C[C@H]5CN6C)C
CACTVS 3.385	CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
OpenEye OEToolkits 2.0.7	CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)C
CACTVS 3.385	CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6

Name:

2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine

ChEMBL:

CHEMBL5196933

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).