BioLiP

PDB

BioLiP

PDB CCD ID:

DD0

Number of entries in BioLiP:

Chemical formula:

C14 H18 F2 N4 O3

InChI:

InChI=1S/C14H18F2N4O3/c1-23-11-9-7(18-13(17)19-11)6-20(12(9)22)10-8(21)4-2-3-5-14(10,15)16/h8,10,21H,2-6H2,1H3,(H2,17,18,19)/t8-,10-/m0/s1

InChIKey:

VWSRMVWRUFUXMB-WPRPVWTQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C(=O)c12
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C@H](CCCCC3(F)F)O
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)C3C(CCCCC3(F)F)O
CACTVS 3.385	COc1nc(N)nc2CN([C@H]3[C@@H](O)CCCCC3(F)F)C(=O)c12

Name:

2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-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).