BioLiP

PDB

BioLiP

PDB CCD ID:

W8J

Number of entries in BioLiP:

Chemical formula:

C12 H17 N5 O

InChI:

InChI=1S/C12H17N5O/c13-11-10-12(15-7-14-10)17(8-16-11)4-1-2-9-3-5-18-6-9/h7-9H,1-6,13H2/t9-/m0/s1

InChIKey:

GTHFXQJDSWIMIA-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc-2c(ncn(c2n1)CCCC3CCOC3)N
CACTVS 3.385	Nc1ncn(CCC[C@H]2CCOC2)c3ncnc13
CACTVS 3.385	Nc1ncn(CCC[CH]2CCOC2)c3ncnc13
OpenEye OEToolkits 2.0.7	c1nc-2c(ncn(c2n1)CCC[C@H]3CCOC3)N
ACDLabs 12.01	C(CN2C=NC(=C1N=CN=C12)N)CC3COCC3

Name:

3-{3-[(3S)-oxolan-3-yl]propyl}-3H-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).