BioLiP

PDB

BioLiP

PDB CCD ID:

I2Z

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O2

InChI:

InChI=1S/C12H16N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,9-10,14H,7,13H2,1H3,(H,15,17,18)/t9-,10+/m1/s1

InChIKey:

ROGMXQYZAWKCLY-ZJUUUORDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC1C(N(C(=O)NC1=O)Cc2ccccc2)N
OpenEye OEToolkits 2.0.7	CN[C@@H]1C(N(C(=O)NC1=O)Cc2ccccc2)N
CACTVS 3.385	CN[CH]1[CH](N)N(Cc2ccccc2)C(=O)NC1=O
CACTVS 3.385	CN[C@@H]1[C@@H](N)N(Cc2ccccc2)C(=O)NC1=O

Name:

6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione

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).