CH6 Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API CH6

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

Created:	2004-08-30
Last modified:	2024-09-27

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24 entries where CH6 is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

Toggle HydrogenToggle Labels

Chemical Component Summary
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 Name (OpenEye OEToolkits)	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
Molecular Weight	349.405
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	NRAOUAPLRQEFMH-OEMOTLHWSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB03391
Name	Chromophore (Met-Tyr-Gly)
Groups	experimental
Synonyms	Chromophore (Met-Tyr-Gly)

Related Resource References

Resource Name	Reference
PubChem	49866789

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