BioLiP

PDB

BioLiP

PDB CCD ID:

JXH

Number of entries in BioLiP:

Chemical formula:

C10 H12 Br N5 O

InChI:

InChI=1S/C10H12BrN5O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,13,14)/t6-/m1/s1

InChIKey:

FIUISBLUSBJAII-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12
CACTVS 3.385	Nc1ncnc2n([C@H]3CCCCO3)c(Br)nc12
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(c(n2)Br)[C@H]3CCCCO3)N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(c(n2)Br)C3CCCCO3)N

Name:

8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine

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).