Chemical Components in the PDB

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TAE : Summary

Code

TAE

One-letter code

X

Molecule name

N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-phosphonooxy-phosphinic acid

Formula

C9 H14 N2 O8 P2

Formal charge

0

Molecular weight

340.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC1=CN(CC=CC[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.6.1 CC1=CN(C(=O)NC1=O)CC=CCP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.352 CC1=CN(C/C=C/C[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC1=CN(C(=O)NC1=O)C\C=C\C[P@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C9H14N2O8P2/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-20(14,15)19-21(16,17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,10,12,13)(H2,16,17,18)/b3-2+

IUPAC InChI key

XCVLZXXLVNRCHX-NSCUHMNNSA-N
TAE

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-08

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned