BioLiP

PDB

BioLiP

PDB CCD ID:

FJF

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O6

InChI:

InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1

InChIKey:

PTJWIQPHWPFNBW-GBNDHIKLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
OpenEye OEToolkits 2.0.7	C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O

Name:

5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione

ChEMBL:

CHEMBL3144027

ZINC:

ZINC000004095788

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).