Chemical Components in the PDB

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UWJ : Summary

Code

UWJ

One-letter code

X

Molecule name

5-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-methylselanyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H17 N2 O8 P Se

Formal charge

0

Molecular weight

415.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(NC(C(=CN1C2OC(COP(=O)(O)O)C(O)C2[Se]C)C)=O)=O
SMILES CACTVS 3.385 C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)[Se]C
Canonical SMILES CACTVS 3.385 C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)[Se]C

IUPAC InChI

InChI=1S/C11H17N2O8PSe/c1-5-3-13(11(16)12-9(5)15)10-8(23-2)7(14)6(21-10)4-20-22(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1

IUPAC InChI key

KLYIIOBIPBBIGV-BDNRQGISSA-N
UWJ

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-02

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned