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- ChemComp-JNQ: (2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JNQ
NameName: (2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Synonyms: hydrolysed tebipenem

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Chemical information

Composition
Formula: C16H23N3O5S2 / Number of atoms: 49 / Formula weight: 401.501 / Formal charge: 0
Others

7zo3

Type: non-polymer / PDB classification: HETAIN / Three letter code: JNQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZO3
History
Create componentMay 6, 2022
Modify aromatic flagMay 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 3.385C[CH](O)[CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CN(C2)C3=NCCS3

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)SC2CN(C2)C3=NCCS3

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InChI

InChI 1.06InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1

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InChIKey

InChI 1.06FOPUWSKGBIXNGQ-NSOMGTDFSA-N

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PDB entries

Showing all 1 items

PDB-7zo3:
L1 metallo-beta-lactamase in complex with hydrolysed tebipenem

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