Chemical Components in the PDB

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T5S : Summary

Code

T5S

One-letter code

T

Molecule name

2'-deoxy-5-(methylselanyl)uridine 5'-phosphate

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5-(methylselanyl)uridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(5-methylselanyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H15 N2 O8 P Se

Formal charge

0

Molecular weight

401.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C([Se]C)=C1)CC2O
SMILES CACTVS 3.341 C[Se]C1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 C[Se]C1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 C[Se]C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[Se]C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H15N2O8PSe/c1-22-7-3-12(10(15)11-9(7)14)8-2-5(13)6(20-8)4-19-21(16,17)18/h3,5-6,8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,8+/m0/s1

IUPAC InChI key

KJNLUXBKSKRISX-SHYZEUOFSA-N
T5S

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2007-12-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned