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- ChemComp-MXF: (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: MXF
NameName: (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid
Synonyms: penam sulfone SA3-53, open form

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Chemical information

Composition
Formula: C17H22N4O7S / Number of atoms: 51 / Formula weight: 426.444 / Formal charge: 0
Others

3fzc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MXF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FZC
History
Create componentJan 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsOct 26, 2012
Modify synonymsMar 13, 2021
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(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)NCCN
CACTVS 3.370C[C](COC(=O)NCCN)([CH](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6CC(COC(=O)NCCN)(C(C(=O)O)Nc1c(cc2n1cccc2)C=O)S(=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@](COC(=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6C[C@](COC(=O)NCCN)([C@H](C(=O)O)Nc1c(cc2n1cccc2)C=O)[S@](=O)O

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InChI

InChI 1.03InChI=1S/C17H22N4O7S/c1-17(29(26)27,10-28-16(25)19-6-5-18)13(15(23)24)20-14-11(9-22)8-12-4-2-3-7-21(12)14/h2-4,7-9,13,20H,5-6,10,18H2,1H3,(H,19,25)(H,23,24)(H,26,27)/t13-,17-/m0/s1

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InChIKey

InChI 1.03UGXGYKKZKHIUJW-GUYCJALGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-4-{[(2-aminoethyl)carbamoyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine
OpenEye OEToolkits 1.7.6(2S,3R)-4-(2-azanylethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-[(R)-oxidanylsulfinyl]butanoic acid

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PDB entries

Showing all 2 items

PDB-3fzc:
OXA-24 beta-lactamase complex with SA3-53 inhibitor

PDB-4gd8:
SHV-1 beta-lactamase in complex with penam sulfone SA3-53

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