BioLiP

PDB

BioLiP

PDB CCD ID:

A1IT4

Number of entries in BioLiP:

Chemical formula:

C8 H12 N3 O10 P

InChI:

InChI=1S/C8H12N3O10P/c12-3-2(1-20-22(17,18)19)21-5(4(3)13)11-7(15)9-6(14)10-8(11)16/h2-5,12-13H,1H2,(H2,17,18,19)(H2,9,10,14,15,16)/t2-,3-,4-,5-/m1/s1

InChIKey:

AEXLPCNSEAEGAT-TXICZTDVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)NC2=O
CACTVS 3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)NC2=O
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)OP(=O)(O)O

Name:

1-(beta-D-Ribofuranosyl)cyanuric acid-5'-monophosphate;
[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[2,4,6-tris(oxidanylidene)-1,3,5-triazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate;
((2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)tetrahydrofuran-2-yl)methyl dihydrogen 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).