BioLiP

PDB

BioLiP

PDB CCD ID:

6WB

Number of entries in BioLiP:

Chemical formula:

C12 H20 N5 O6 P

InChI:

InChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1

InChIKey:

XBILBXZMSMIUBY-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1nc2c(n1CCN(CCP(=O)(O)O)C[C@@H](CO)O)N=CNC2=O
OpenEye OEToolkits 2.0.5	c1nc2c(n1CCN(CCP(=O)(O)O)CC(CO)O)N=CNC2=O
CACTVS 3.385	OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
CACTVS 3.385	OC[C@@H](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O

Name:

2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid;
2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid

ZINC:

ZINC000473110893

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).