BioLiP

PDB

BioLiP

PDB CCD ID:

43U

Number of entries in BioLiP:

Chemical formula:

C12 H10 Br N5 O

InChI:

InChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)

InChIKey:

KDNVOUMYSICLPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23
OpenEye OEToolkits 1.9.2	COc1ccc(cc1c2c3c([nH]cn3)nc(n2)N)Br
ACDLabs 12.01	Brc3cc(c2nc(nc1c2ncn1)N)c(OC)cc3

Name:

6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine

ZINC:

ZINC000221806218

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).