BioLiP

PDB

BioLiP

PDB CCD ID:

A1I60

Number of entries in BioLiP:

Chemical formula:

C13 H16 F2 N4 O2

InChI:

InChI=1S/C13H16F2N4O2/c1-21-10-9-7(17-12(16)18-10)6-19(11(9)20)8-4-2-3-5-13(8,14)15/h8H,2-6H2,1H3,(H2,16,17,18)/t8-/m0/s1

InChIKey:

CJIIGCVWNCULKO-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)[C@H]3CCCCC3(F)F
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)C3CCCCC3(F)F
CACTVS 3.385	COc1nc(N)nc2CN([CH]3CCCCC3(F)F)C(=O)c12
CACTVS 3.385	COc1nc(N)nc2CN([C@H]3CCCCC3(F)F)C(=O)c12

Name:

2-azanyl-6-[(1~{S})-2,2-bis(fluoranyl)cyclohexyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-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).