BioLiP

PDB

BioLiP

PDB CCD ID:

U48

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O7 P

InChI:

InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p+1/t6-,7+,8+/m0/s1

InChIKey:

RGDVNLHBCKWZDA-XLPZGREQSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N
CACTVS 3.385	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)[NH+]=C1N)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)[NH+]=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

Name:

5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE;
[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-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).