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

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Basic information

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

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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 componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385C[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 1.7.5C[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UFLVUEXXBDLOEJ-QUNHDKFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~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

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PDB entries

Showing all 1 items

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

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