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- ChemComp-JOI: (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-... -

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Basic information

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

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Chemical information

Composition
Formula: C15H23N3O5S / Number of atoms: 47 / Formula weight: 357.425 / Formal charge: 0
Others

7zo4

Type: non-polymer / PDB classification: HETAIN / Three letter code: JOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZO4
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]1C[CH](S[CH]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(C1CC(C(=N1)C(=O)O)SC2CCN(C2)C(=N)C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@H]1C[C@H](S[C@H]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(\C)/N1CC[C@@H](C1)S[C@H]2C[C@@H](N=C2C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

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InChI

InChI 1.06InChI=1S/C15H23N3O5S/c1-7(19)12(14(20)21)10-5-11(13(17-10)15(22)23)24-9-3-4-18(6-9)8(2)16/h7,9-12,16,19H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b16-8+/t7-,9+,10-,11+,12-/m1/s1

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InChIKey

InChI 1.06ZWNVBHGNWGLVDB-DXBWQDCPSA-N

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PDB entries

Showing all 1 items

PDB-7zo4:
L1 metallo-beta-lactamase in complex with hydrolysed panipenem

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