Chemical Components in the PDB

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TLO : Summary

Code

TLO

One-letter code

X

Molecule name

5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine

Synonyms

thymidine diphosphate phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine
OpenEye OEToolkits 1.7.0 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phenyl hydrogen phosphate

Formula

C16 H20 N2 O11 P2

Formal charge

0

Molecular weight

478.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
SMILES CACTVS 3.370 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)Oc3ccccc3)O
Canonical SMILES CACTVS 3.370 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)O

IUPAC InChI

InChI=1S/C16H20N2O11P2/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(27-14)9-26-30(22,23)29-31(24,25)28-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,22,23)(H,24,25)(H,17,20,21)/t12-,13+,14+/m0/s1

IUPAC InChI key

BANJVYKYIQPYKP-BFHYXJOUSA-N
TLO

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned