Chemical Components in the PDB

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AA6 : Summary

Code

AA6

One-letter code

X

Molecule name

3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-6-[(hydroxymethyl)amino]-N-methyl-L-tyrosine
OpenEye OEToolkits 1.7.0 (2S)-3-[4,5-dihydroxy-2-(hydroxymethylamino)phenyl]-2-(methylamino)propanoic acid

Formula

C11 H16 N2 O5

Formal charge

0

Molecular weight

256.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC)Cc1c(cc(O)c(O)c1)NCO
SMILES CACTVS 3.370 CN[CH](Cc1cc(O)c(O)cc1NCO)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CNC(Cc1cc(c(cc1NCO)O)O)C(=O)O
Canonical SMILES CACTVS 3.370 CN[C@@H](Cc1cc(O)c(O)cc1NCO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CN[C@@H](Cc1cc(c(cc1NCO)O)O)C(=O)O

IUPAC InChI

InChI=1S/C11H16N2O5/c1-12-8(11(17)18)2-6-3-9(15)10(16)4-7(6)13-5-14/h3-4,8,12-16H,2,5H2,1H3,(H,17,18)/t8-/m0/s1

IUPAC InChI key

HMZMIBPZIFJSLM-QMMMGPOBSA-N
AA6

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned