BioLiP

PDB

BioLiP

PDB CCD ID:

TRR

Number of entries in BioLiP:

Chemical formula:

C14 H19 N4 O3

InChI:

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1

InChIKey:

IEDVJHCEMCRBQM-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N
ACDLabs 10.04	O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C
CACTVS 3.341	COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC

Name:

2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM

DrugBank:

DB03125

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).