Chemical Components in the PDB

pdbe.org/chem
spacer

TRA : Summary

Code

TRA

One-letter code

X

Molecule name

ACONITATE ION

Systematic names

ProgramVersionName
ACDLabs 10.04 (1E)-prop-1-ene-1,2,3-tricarboxylate
OpenEye OEToolkits 1.5.0 (E)-prop-1-ene-1,2,3-tricarboxylate

Formula

C6 H3 O6

Formal charge

-3

Molecular weight

171.084 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)CC(=C\C([O-])=O)/C(=O)[O-]
SMILES CACTVS 3.341 [O-]C(=O)CC(=CC([O-])=O)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-]
Canonical SMILES CACTVS 3.341 [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-]

IUPAC InChI

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+

IUPAC InChI key

GTZCVFVGUGFEME-HNQUOIGGSA-K
TRA

wwPDB Information

Atom count

15 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAI

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned