Chemical Components in the PDB

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TNQ : Summary

Code

TNQ

One-letter code

W

Molecule name

6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-[6-(2-hydroxy-2-oxoethylamino)-7-oxidanyl-1~{H}-indol-3-yl]propanoic acid

Formula

C13 H15 N3 O5

Formal charge

0

Molecular weight

293.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(=O)O)Cc1cnc2c1ccc(c2O)NCC(=O)O
SMILES CACTVS 3.385 N[CH](Cc1c[nH]c2c(O)c(NCC(O)=O)ccc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NCC(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1c[nH]c2c(O)c(NCC(O)=O)ccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)NCC(=O)O

IUPAC InChI

InChI=1S/C13H15N3O5/c14-8(13(20)21)3-6-4-16-11-7(6)1-2-9(12(11)19)15-5-10(17)18/h1-2,4,8,15-16,19H,3,5,14H2,(H,17,18)(H,20,21)/t8-/m0/s1

IUPAC InChI key

OVNQKDAKGBDVIB-QMMMGPOBSA-N
TNQ

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2018-08-16

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned