BioLiP

PDB

BioLiP

PDB CCD ID:

24H

Number of entries in BioLiP:

Chemical formula:

C9 H14 N5 O6 P

InChI:

InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1

InChIKey:

VXDNQJCXIVLMQW-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=Nc2n(C[C@@H](CO)OC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0	c1nc2c(n1CC(CO)OCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0	c1nc2c(n1C[C@@H](CO)OCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.341	NC1=Nc2n(C[CH](CO)OC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 10.04	O=P(O)(O)COC(CO)Cn1c2N=C(NC(=O)c2nc1)N

Name:

{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid

ChEMBL:

CHEMBL419692

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).