Chemical Components in the PDB

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TRQ : Summary

Code

TRQ

One-letter code

W

Molecule name

2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(6,7-dioxo-6,7-dihydro-1H-indol-3-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(6,7-dioxo-1H-indol-3-yl)propanoic acid

Formula

C11 H10 N2 O4

Formal charge

0

Molecular weight

234.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1C=CC(=O)C(=O)c1nc2
SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)C(=O)C=C2)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1c[nH]c2C(=O)C(=O)C=Cc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)C(=O)C=C2)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H10N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13H,3,12H2,(H,16,17)/t7-/m0/s1

IUPAC InChI key

QNXHRZBZDHLGQO-ZETCQYMHSA-N
TRQ

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned