BioLiP

PDB

BioLiP

PDB CCD ID:

A1LXU

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O8

InChI:

InChI=1S/C14H20N4O8/c1-6(20)2-18-9(23)4-17(3-7(21)11(24)8(22)5-19)12-10(18)13(25)16-14(26)15-12/h7-8,11,19,21-22,24H,2-5H2,1H3,(H2,15,16,25,26)/t7-,8+,11-/m0/s1

InChIKey:

HUQODSLWOXPUOK-RNSXUZJQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)CN1C(=O)CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2=C1C(=O)NC(=O)N2
OpenEye OEToolkits 2.0.7	CC(=O)CN1C(=O)CN(C2=C1C(=O)NC(=O)N2)CC(C(C(CO)O)O)O
OpenEye OEToolkits 2.0.7	CC(=O)CN1C(=O)CN(C2=C1C(=O)NC(=O)N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385	CC(=O)CN1C(=O)CN(C[CH](O)[CH](O)[CH](O)CO)C2=C1C(=O)NC(=O)N2

Name:

5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione

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).