Chemical Components in the PDB

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T2S : Summary

Code

T2S

One-letter code

T

Molecule name

THYMIDINE-5'-DITHIOPHOSPHORATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(dithiophosphono)]thymidine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-4-hydroxy-5-[(hydroxy-sulfanyl-phosphinothioyl)oxymethyl]oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Formula

C10 H15 N2 O6 P S2

Formal charge

0

Molecular weight

354.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S
SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(S)=S)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)S)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(S)=S)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=S)(O)S)O

IUPAC InChI

InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1

IUPAC InChI key

KMPXQZWMYQHTNT-XLPZGREQSA-N
T2S

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2001-11-02

Last modified at

2022-06-13

Status

Released

Obsoleted

Not Assigned