Chemical Components in the PDB

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U48 : Summary

Code

U48

One-letter code

C

Molecule name

5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE

Synonyms

[(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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(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

Formula

C10 H17 N3 O7 P

Formal charge

1

Molecular weight

322.232 Da

SMILES

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

IUPAC 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

IUPAC InChI key

RGDVNLHBCKWZDA-XLPZGREQSA-O
U48

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2021-01-20

Last modified at

2021-11-05

Status

Released

Obsoleted

Not Assigned