BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C9 H11 N5 O7 P

InChI:

InChI=1S/C9H11N5O7P/c10-9-12-6-4(7(16)13-9)11-2-14(6)8-5(15)3(1-20-8)21-22(17,18)19/h2-3,5,8,15H,1H2,(H,17,18,19)(H3,10,12,13,16)/t3-,5+,8+/m0/s1

InChIKey:

RGZPMPBDCRFFGY-OTEWCHCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1nc2c(n1C3C(C(CO3)OP(=O)(=O)O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)=O)[C@H]3O
OpenEye OEToolkits 2.0.6	c1nc2c(n1[C@H]3[C@@H]([C@H](CO3)OP(=O)(=O)O)O)N=C(NC2=O)N
CACTVS 3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P](O)(=O)=O)[CH]3O

Name:

2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one

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).