ChemComp-M8F: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine

Basic information

• Entry: Database: PDB chemical components / ID: M8F
• Name: Name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine; Synonyms: L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine

Chemical information

Composition

Formula: C₁₄H₂₅N₃O₆S₂ / Number of atoms: 50 / Formula weight: 395.495 / Formal charge: 0

Others

2y60

UN1

CYS

MED

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y60 / Subcomponent: UN1, CYS, MED

History

Create component	Jan 20, 2011
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Brenda / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)O)CCSC)C(NC(=O)CCCC(C(=O)O)N)CS
• CACTVS 3.352: CSCC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.6.1: CSCCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.352: CSCC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.6.1: CSCC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C14H25N3O6S2/c1-25-6-5-9(14(22)23)17-12(19)10(7-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9+,10-/m0/s1

InChIKey

• InChI 1.03: IHAISQWKLZGNMD-AEJSXWLSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine
• OpenEye OEToolkits 1.6.1: (2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

PDB entries

Showing all 1 items

PDB-2y60:
Isopenicillin N synthase with AC-D-methionine