Chemical Components in the PDB

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05O : Summary

Code

05O

One-letter code

Y

Molecule name

(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal

Systematic names

ProgramVersionName
ACDLabs 12.01 O-(trifluoromethyl)-L-tyrosine
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[4-(trifluoromethyloxy)phenyl]propanoic acid

Formula

C10 H10 F3 N O3

Formal charge

0

Molecular weight

249.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1ccc(cc1)CC(N)C(=O)O
SMILES CACTVS 3.385 N[CH](Cc1ccc(OC(F)(F)F)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC(C(=O)O)N)OC(F)(F)F
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@@H](C(=O)O)N)OC(F)(F)F

IUPAC InChI

InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

IUPAC InChI key

YZXUCQCJZKJMIR-QMMMGPOBSA-N
05O

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

TYR

Defined at

2021-06-02

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned