BioLiP

PDB

BioLiP

PDB CCD ID:

7D7

Number of entries in BioLiP:

Chemical formula:

C10 H13 N5 O3

InChI:

InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1

InChIKey:

LMJVXGOFWKVXAW-OXOINMOOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)CO)CO)N
OpenEye OEToolkits 2.0.6	c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)CO)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3CO
ACDLabs 12.01	O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO

Name:

[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol;
OXETANOCIN

ChEMBL:

CHEMBL116430

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).