Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TDR : Summary

Code

TDR

One-letter code

X

Molecule name

THYMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 5-methyl-1H-pyrimidine-2,4-dione

Formula

C5 H6 N2 O2

Formal charge

0

Molecular weight

126.113 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=CNC(=O)N1)C
SMILES CACTVS 3.341 CC1=CNC(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CNC(=O)NC1=O
Canonical SMILES CACTVS 3.341 CC1=CNC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CNC(=O)NC1=O

IUPAC InChI

InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

IUPAC InChI key

RWQNBRDOKXIBIV-UHFFFAOYSA-N
TDR

wwPDB Information

Atom count

15 (9 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