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- ChemComp-SR3: (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SR3
NameName: (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid

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Chemical information

Composition
Formula: C10H16N2O8S / Number of atoms: 37 / Formula weight: 324.308 / Formal charge: 0
Others

3rxw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SR3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RXW
History
Create componentMay 12, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(O)C(N\C=C\C=O)C(C(=O)OCC(=O)N)(C)S(O)O
CACTVS 3.370C[C]([CH](NC=CC=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O
OpenEye OEToolkits 1.7.2CC(C(C(=O)O)NC=CC=O)(C(=O)OCC(=O)N)S(O)O

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SMILES CANONICAL

CACTVS 3.370C[C@]([C@@H](N\C=C\C=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O
OpenEye OEToolkits 1.7.2C[C@@]([C@H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(O)O

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InChI

InChI 1.03InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1

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InChIKey

InChI 1.03MGCULWRADYDHMU-SSWUGZLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.2(2S,3R)-4-(2-azanyl-2-oxidanylidene-ethoxy)-3-[bis(oxidanyl)-$l^{4}-sulfanyl]-3-methyl-4-oxidanylidene-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]butanoic acid

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PDB entries

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PDB-3rxw:
KPC-2 carbapenemase in complex with PSR3-226

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