BioLiP

PDB

BioLiP

PDB CCD ID:

39A

Number of entries in BioLiP:

Chemical formula:

C7 H10 N5

InChI:

InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1

InChIKey:

YXTNRNJPEDJTNF-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.341	Cn1cnc2c(N)nc[n+](C)c12
ACDLabs 10.04	n2c[n+](c1c(ncn1C)c2N)C
OpenEye OEToolkits 1.5.0	Cn1cnc2c1[n+](cnc2N)C

Name:

6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM;
3,9-DIMETHYLADENINE

DrugBank:

DB03730

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).