BioLiP

PDB

BioLiP

PDB CCD ID:

LHH

Number of entries in BioLiP:

Chemical formula:

C12 H18 N3 O9 P

InChI:

InChI=1S/C12H18N3O9P/c1-6(16)13-8-3-4-15(12(18)14-8)11-10(22-2)9(17)7(24-11)5-23-25(19,20)21/h3-4,7,9-11,17H,5H2,1-2H3,(H2,19,20,21)(H,13,14,16,18)/t7-,9-,10-,11-/m1/s1

InChIKey:

XSIWUOJELZFTTR-QCNRFFRDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)NC(C)=O
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)NC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)OC
OpenEye OEToolkits 2.0.7	CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC

Name:

[(2~{R},3~{R},4~{R},5~{R})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-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).