BioLiP

PDB

BioLiP

PDB CCD ID:

HHX

Number of entries in BioLiP:

Chemical formula:

C11 H16 N3 O9 P

InChI:

InChI=1S/C11H16N3O9P/c1-13(5-15)8-9(17)6(4-22-24(19,20)21)23-10(8)14-3-2-7(16)12-11(14)18/h2-3,5-6,8-10,17H,4H2,1H3,(H,12,16,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1

InChIKey:

CCDZTXGHNXOAPJ-PEBGCTIMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C=O)[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O
CACTVS 3.385	CN(C=O)[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	CN(C=O)[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CN(C=O)C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O

Name:

[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[methanoyl(methyl)amino]-3-oxidanyl-oxolan-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).