BioLiP

PDB

BioLiP

PDB CCD ID:

7D3

Number of entries in BioLiP:

Chemical formula:

C10 H15 N5 O9 P2

InChI:

InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1

InChIKey:

HJOFGDMHIXEUNX-OXOINMOOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]3CO
OpenEye OEToolkits 2.0.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)CO)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]3CO
ACDLabs 12.01	c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(OP(O)(=O)O)(O)=O)CO)N
OpenEye OEToolkits 2.0.6	c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)OP(=O)(O)O)CO)N

Name:

[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl trihydrogen diphosphate;
oxetanocin A diphosphate

ZINC:

ZINC000584905378

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).