JOI

(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

Created: 2022-05-06
Last modified:  2023-03-08

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count5
Bond Count48
Aromatic Bond Count0
2D diagram of JOI
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Chemical Component Summary

Name(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
Synonymshydrolysed panipenem
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FormulaC15 H23 N3 O5 S
Molecular Weight357.425
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C1CC(C(=N1)C(=O)O)SC2CCN(C2)C(=N)C)C(=O)O)O
Canonical SMILESCACTVS3.385 C[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
Canonical SMILESOpenEye OEToolkits2.0.7 [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
InChIInChI1.06 InChI=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
InChIKeyInChI1.06 ZWNVBHGNWGLVDB-DXBWQDCPSA-N