BioLiP

PDB

BioLiP

PDB CCD ID:

WSD

Number of entries in BioLiP:

Chemical formula:

C10 H13 N5 O2

InChI:

InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)

InChIKey:

WLVJPLIOOQQZAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N
CACTVS 3.385	CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
ACDLabs 12.01	O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N

Name:

6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one

ChEMBL:

CHEMBL402134

ZINC:

ZINC000029128568

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).