BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C9 H16 N3 O7 P

InChI:

InChI=1S/C9H16N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h5-6,8,13H,1-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6-,8-/m1/s1

InChIKey:

RARHVLRQJXIMCB-ATRFCDNQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(CC1)[C@H]2C[C@@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7	C1CN(C(=O)N=C1N)[C@H]2C[C@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.385	NC1=NC(=O)N(CC1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7	C1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O

Name:

[(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-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).