BioLiP

PDB

BioLiP

PDB CCD ID:

X0Y

Number of entries in BioLiP:

Chemical formula:

C8 H9 N3 O2

InChI:

InChI=1S/C8H9N3O2/c1-10-6-4-9-3-5(6)7(12)11(2)8(10)13/h3-4,9H,1-2H3

InChIKey:

MNPOFAXKBZPGNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2c[nH]cc2C(=O)N(C1=O)C
ACDLabs 12.01	C1(N(C(=O)N(c2c1cnc2)C)C)=O
CACTVS 3.385	CN1C(=O)N(C)c2c[nH]cc2C1=O

Name:

1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

ZINC:

ZINC000084324960

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).