BioLiP

PDB

BioLiP

PDB CCD ID:

W0F

Number of entries in BioLiP:

Chemical formula:

C11 H18 N5 O14 P3

InChI:

InChI=1S/C11H18N5O14P3/c1-26-7-4(2-27-32(22,23)30-33(24,25)29-31(19,20)21)28-10(6(7)17)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10+/m0/s1

InChIKey:

OHOBECDATGAGJW-SXVXDFOESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23
OpenEye OEToolkits 2.0.7	COC1C(OC(C1O)n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@@H](O[C@H]([C@H]1O)n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23

Name:

[[(2~{S},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-methoxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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).