Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PTR : Summary

Code

PTR

One-letter code

Y

Molecule name

O-PHOSPHOTYROSINE

Synonyms

PHOSPHONOTYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 O-phosphono-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid

Formula

C9 H12 N O6 P

Formal charge

0

Molecular weight

261.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O
SMILES CACTVS 3.341 N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O

IUPAC InChI

InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

IUPAC InChI key

DCWXELXMIBXGTH-QMMMGPOBSA-N
PTR

wwPDB Information

Atom count

29 (17 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

2023-11-03

Status

Released

Obsoleted

Not Assigned