BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5H

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O3

InChI:

InChI=1S/C13H18N4O3/c1-20-11-10-9(15-13(14)16-11)6-17(12(10)19)7-2-4-8(18)5-3-7/h7-8,18H,2-6H2,1H3,(H2,14,15,16)/t7-,8+

InChIKey:

ARZZIEXRMVZGIF-OCAPTIKFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)C3CCC(CC3)O
CACTVS 3.385	COc1nc(N)nc2CN([CH]3CC[CH](O)CC3)C(=O)c12
CACTVS 3.385	COc1nc(N)nc2CN([C@H]3CC[C@@H](O)CC3)C(=O)c12

Name:

2-azanyl-4-methoxy-6-(4-oxidanylcyclohexyl)-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).