Chemical Components in the PDB

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TPQ : Summary

Code

TPQ

One-letter code

Y

Molecule name

5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE

Synonyms

5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE
2,4,5-TRIHYDROXYPHENYLALANINE QUINONE
TOPA QUINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4-hydroxy-3,6-dioxo-1-cyclohexa-1,4-dienyl)propanoic acid

Formula

C9 H9 N O5

Formal charge

0

Molecular weight

211.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=CC(=O)C(O)=C1)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](CC1=CC(=O)C(=CC1=O)O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=O)C=C(C1=O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CC1=CC(=O)C(=CC1=O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=O)C=C(C1=O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1

IUPAC InChI key

AGMJSPIGDFKRRO-YFKPBYRVSA-N
TPQ

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned