BioLiP

PDB

BioLiP

PDB CCD ID:

JYW

Number of entries in BioLiP:

Chemical formula:

C9 H12 Br N5 O

InChI:

InChI=1S/C9H12BrN5O/c10-9-14-6-7(11)12-5-13-8(6)15(9)3-1-2-4-16/h5,16H,1-4H2,(H2,11,12,13)

InChIKey:

XPHFIISDJKTZOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(c(n2)Br)CCCCO)N
CACTVS 3.385	Nc1ncnc2n(CCCCO)c(Br)nc12

Name:

4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol

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).