Chemical Components in the PDB

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TYT : Summary

Code

TYT

One-letter code

Y

Molecule name

TYROSINE DERIVATIVE

Synonyms

2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{(5E)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl}alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[(5E)-4-hydroxy-2-oxo-5-(2-phenylcyclopropyl)imino-1-cyclohex-3-enyl]propanoic acid

Formula

C18 H20 N2 O4

Formal charge

0

Molecular weight

328.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3
SMILES CACTVS 3.341 NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CC2N=C3CC(C(=O)C=C3O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CC2/N=C/3\CC(C(=O)C=C3O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+

IUPAC InChI key

QDTWKLJWNHRCPJ-HMMYKYKNSA-N
TYT

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2002-06-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned