Chemical Components in the PDB

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THM : Summary

Code

THM

One-letter code

X

Molecule name

THYMIDINE

Synonyms

DEOXYTHYMIDINE
2'-DEOXYTHYMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 thymidine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Formula

C10 H14 N2 O5

Formal charge

0

Molecular weight

242.229 Da

SMILES

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

IUPAC InChI

InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

IUPAC InChI key

IQFYYKKMVGJFEH-XLPZGREQSA-N
THM

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned