Chemical Components in the PDB

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NTR : Summary

Code

NTR

One-letter code

Y

Molecule name

META-HYDROXY BETA NOR-TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-amino(3,4-dihydroxyphenyl)ethanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-amino-2-(3,4-dihydroxyphenyl)ethanoic acid

Formula

C8 H9 N O4

Formal charge

0

Molecular weight

183.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1cc(O)c(O)cc1)N
SMILES CACTVS 3.341 N[CH](C(O)=O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(C(=O)O)N)O)O
Canonical SMILES CACTVS 3.341 N[C@@H](C(O)=O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[C@H](C(=O)O)N)O)O

IUPAC InChI

InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m1/s1

IUPAC InChI key

ZBWTWPZGSGMRTG-SSDOTTSWSA-N
NTR

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2002-09-02

Last modified at

2013-01-04

Status

Released

Obsoleted

Not Assigned