Chemical Components in the PDB

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TCE : Summary

Code

TCE

One-letter code

X

Molecule name

3,3',3''-phosphanetriyltripropanoic acid

Synonyms

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3,3',3''-phosphanetriyltripropanoic acid
OpenEye OEToolkits 1.5.0 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

Formula

C9 H15 O6 P

Formal charge

0

Molecular weight

250.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCP(CCC(=O)O)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCP(CCC(O)=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCP(CCC(O)=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CP(CCC(=O)O)CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)

IUPAC InChI key

PZBFGYYEXUXCOF-UHFFFAOYSA-N
TCE

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned