Chemical Components in the PDB

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CH6 : Summary

Code

CH6

One-letter code

MYG

Molecule name

{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Synonyms

CHROMOPHORE (MET-TYR-GLY)

Systematic names

ProgramVersionName
ACDLabs 10.04 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 1.5.0 2-[(4Z)-2-[(1S)-1-amino-3-methylsulfanyl-propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-1-yl]ethanoic acid

Formula

C16 H19 N3 O4 S

Formal charge

0

Molecular weight

349.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(\N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2
SMILES CACTVS 3.341 CSCC[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CSCCC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N
Canonical SMILES CACTVS 3.341 CSCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N

IUPAC InChI

InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1

IUPAC InChI key

NRAOUAPLRQEFMH-OEMOTLHWSA-N
CH6

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

MET TYR GLY

Defined at

2004-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned