BioLiP

PDB

BioLiP

PDB CCD ID:

AUG

Number of entries in BioLiP:

Chemical formula:

C12 H10 Br N7

InChI:

InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)

InChIKey:

UWFFWZGQGRBIBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br
CACTVS 3.385	Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N

Name:

6-(3-bromophenyl)pteridine-2,4,7-triamine

ZINC:

ZINC000584905520

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).