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- ChemComp-63V: (2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63V
NameName: (2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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Chemical information

Composition
Formula: C14H14N2O4S2 / Number of atoms: 36 / Formula weight: 338.402 / Formal charge: 0
Others

5hld

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HLD
History
Create componentJan 21, 2016
Initial releaseDec 14, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(C\1=NC(SCC/1=C)C(C=O)NC(=O)Cc2sccc2)O
CACTVS 3.385OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O
OpenEye OEToolkits 2.0.4C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=N[C@@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O
OpenEye OEToolkits 2.0.4C=C1CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2

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InChI

InChI 1.03InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13+/m1/s1

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InChIKey

InChI 1.03FYGLCWWPHIWVKN-MFKMUULPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 2.0.4(2~{S})-5-methylidene-2-[(1~{R})-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-2~{H}-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5hld:
E. coli PBP1b in complex with acyl-CENTA and moenomycin

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