BioLiP

PDB

BioLiP

PDB CCD ID:

A6U

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O9 P

InChI:

InChI=1S/C10H15N2O9P/c13-7-1-2-12(10(16)11-7)5-3-20-6(9(15)8(5)14)4-21-22(17,18)19/h1-2,5-6,8-9,14-15H,3-4H2,(H,11,13,16)(H2,17,18,19)/t5-,6-,8+,9-/m1/s1

InChIKey:

PXVDRBBXHNVTFS-MTSNSDSCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C1[C@H]([C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=O)NC2=O
CACTVS 3.370	O[C@H]1[C@@H](O)[C@@H](CO[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0	C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=CC(=O)NC2=O
CACTVS 3.370	O[CH]1[CH](O)[CH](CO[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 12.01	O=P(O)(O)OCC2OCC(N1C(=O)NC(=O)C=C1)C(O)C2O

Name:

1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol;
((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate

ZINC:

ZINC000098208634

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).