Chemical Components in the PDB

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TLC : Summary

Code

TLC

One-letter code

T

Molecule name

2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE

Synonyms

[3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(3aR,4R,6R,6aS)-3a-hydroxy-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)hexahydrofuro[3,4-b]furan-4-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(3aR,4R,6R,6aS)-3a-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3,4,6,6a-tetrahydro-2H-furo[4,3-b]furan-4-yl]methyl dihydrogen phosphate

Formula

C12 H17 N2 O9 P

Formal charge

0

Molecular weight

364.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=CN(C(=O)N1)C3OC(C2(O)CCOC23)COP(=O)(O)O)C
SMILES CACTVS 3.341 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[C]3(O)CCO[CH]23)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2C3C(CCO3)(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3(O)CCO[C@H]23)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CCO3)([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C12H17N2O9P/c1-6-4-14(11(16)13-9(6)15)10-8-12(17,2-3-21-8)7(23-10)5-22-24(18,19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,13,15,16)(H2,18,19,20)/t7-,8-,10-,12-/m1/s1

IUPAC InChI key

GYCSZLSGLYHOGR-FWSPBBIJSA-N
TLC

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2000-02-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned