BioLiP

PDB

BioLiP

PDB CCD ID:

JY5

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O2

InChI:

InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1

InChIKey:

AVGMEYBYAVAZNQ-SNVBAGLBSA-N

SMILES:

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

Name:

3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-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).