Chemical Components in the PDB

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TMM : Summary

Code

TMM

One-letter code

X

Molecule name

1,3,5-BENZENETRICARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 benzene-1,3,5-tricarboxylic acid
OpenEye OEToolkits 1.5.0 benzene-1,3,5-tricarboxylic acid

Formula

C9 H6 O6

Formal charge

0

Molecular weight

210.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(cc(C(=O)O)c1)C(=O)O
SMILES CACTVS 3.341 OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

IUPAC InChI key

QMKYBPDZANOJGF-UHFFFAOYSA-N
TMM

wwPDB Information

Atom count

21 (15 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