(Q82991652)

English

7-{[2-{[(4-Ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3-{[(1-methyl-1H-1,2,3-triazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0 ]oct-2-ene-2-carboxylic acid

group of stereoisomers with the chemical formula C₂₆H₂₈N₈O₈S₂

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

644.147151856 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₆H₂₈N₈O₈S₂

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based on heuristic

inferred from SMILES

canonical SMILES

CCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C(C(=O)O)=C(CSc4cnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C26H28N8O8S2/c1-3-32-8-9-33(23(39)22(32)38)26(42)29-17(13-4-6-15(35)7-5-13)20(36)28-18-21(37)34-19(25(40)41)14(12-44-24(18)34)11-43-16-10-27-30-31(16)2/h4-7,10,17-18,24,35H,3,8-9,11-12H2,1-2H3,(H,28,36)(H,29,42)(H,40,41)/t17?,18-,24-/m1/s1

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InChIKey

JKUSSWTWMMJQEP-QPVHSEHFSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID501425850

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(Q82991652)

7-{[2-{[(4-Ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3-{[(1-methyl-1H-1,2,3-triazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0 ]oct-2-ene-2-carboxylic acid

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