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- ChemComp-JO9: (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: JO9
NameName: (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: mecillinam degradation product

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Chemical information

Composition
Formula: C15H25N3O4S / Number of atoms: 48 / Formula weight: 343.442 / Formal charge: 0
Others

7zo5

Type: non-polymer / PDB classification: HETAIN / Three letter code: JO9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZO5
History
Create componentMay 6, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 8, 2023
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

CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7CC1(C(NC(S1)C(C(=O)N2CCCCCC2)NC=O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC=O)C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C(=O)O)C

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InChI

InChI 1.06InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1

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InChIKey

InChI 1.06PMJUGUXXJDBOJL-SDDRHHMPSA-N

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PDB entries

Showing all 1 items

PDB-7zo5:
L1 metallo-beta-lactamase in complex with a mecillinam degradation product

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