BioLiP

PDB

BioLiP

PDB CCD ID:

A1IC0

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O4

InChI:

InChI=1S/C13H19N5O4/c1-17(2)11-8-12(15-5-14-11)18(6-16-8)13-10(21-3)9(20)7(4-19)22-13/h5-7,9-10,13,19-20H,4H2,1-3H3/t7-,9-,10-,13-/m1/s1

InChIKey:

IPRQAJTUSRLECG-QYVSTXNMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(ncnc23)N(C)C
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(ncnc23)N(C)C
OpenEye OEToolkits 2.0.7	CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)OC
OpenEye OEToolkits 2.0.7	CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC

Name:

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