Chemical Components in the PDB

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SMT : Summary

Code

SMT

One-letter code

T

Molecule name

2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-2'-O-[2-(methylsulfanyl)ethyl]uridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3R,4R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-(2-methylsulfanylethoxy)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H21 N2 O9 P S

Formal charge

0

Molecular weight

412.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2C(=O)NC(=O)C(C)=C2
SMILES CACTVS 3.385 CSCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCSC
Canonical SMILES CACTVS 3.385 CSCCO[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 1.7.6 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCSC

IUPAC InChI

InChI=1S/C13H21N2O9PS/c1-7-5-15(13(18)14-11(7)17)12-10(22-3-4-26-2)9(16)8(24-12)6-23-25(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1

IUPAC InChI key

JQQIRBYIPIMLTK-DNRKLUKYSA-N
SMT

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2002-09-10

Last modified at

2018-03-14

Status

Released

Obsoleted

Not Assigned