ChemComp-ACS: 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CAR...

Basic information

• Entry: Database: PDB chemical components / ID: ACS
• Name: Name: 1-[(1S)-carboxy-2-(methylsulfinyl)ethyl]-(3R)-[(5S)-5-amino-5-carboxypentanamido]-(4R)-sulfanylazetidin-2-one

Chemical information

Composition

Formula: C₁₃H₂₁N₃O₇S₂ / Number of atoms: 46 / Formula weight: 395.452 / Formal charge: 0

Others

1qjf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ACS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QJF

History

Create component	Jul 8, 1999
Modify descriptor	Jun 4, 2011
Modify descriptor	Jan 5, 2012
Modify coordinates	Jan 5, 2012

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

Details

SMILES

• ACDLabs 10.04: O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O)N)C1S)C
• CACTVS 3.385: C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O
• OpenEye OEToolkits 1.7.5: CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S

SMILES CANONICAL

• CACTVS 3.385: C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
• OpenEye OEToolkits 1.7.5: C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S

InChI

• InChI 1.03: InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1

InChIKey

• InChI 1.03: UFLVUEXXBDLOEJ-QUNHDKFLSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N~6~-[(3R,4R)-1-{(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl}-2-oxo-4-sulfanylazetidin-3-yl]-6-oxo-L-lysine
• OpenEye OEToolkits 1.5.0: (2S)-2-amino-6-[[(3R,4R)-1-[(2S)-1-hydroxy-3-[(S)-methylsulfinyl]-1-oxo-propan-2-yl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid

PDB entries

Showing all 1 items

PDB-1qjf:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX)