BioLiP

PDB

BioLiP

PDB CCD ID:

TV8

Number of entries in BioLiP:

Chemical formula:

C12 H17 N5 O4

InChI:

InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8+,9-,12-/m1/s1

InChIKey:

GRYSXUXXBDSYRT-IQEPQDSISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)OC
OpenEye OEToolkits 2.0.7	CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)OC
CACTVS 3.385	CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3OC
CACTVS 3.385	CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3OC

Name:

(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-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).