(Q82959649)

English

7-[(2-{[(4-Ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene)amino]-3-{[(5-methyl-1,3,4-thiadiazol-2-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 C₂₆H₂₇N₇O₇S₃

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

645.113409204 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₆H₂₇N₇O₇S₃

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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(CSc4nnc(C)s4)CSC23)c2ccccc2)C(=O)C1=O

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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(CSc4nnc(C)s4)CS[C@H]23)c2ccccc2)C(=O)C1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C26H27N7O7S3/c1-3-31-9-10-32(22(37)21(31)36)25(40)28-16(14-7-5-4-6-8-14)19(34)27-17-20(35)33-18(24(38)39)15(11-41-23(17)33)12-42-26-30-29-13(2)43-26/h4-8,16-17,23H,3,9-12H2,1-2H3,(H,27,34)(H,28,40)(H,38,39)/t16?,17-,23-/m1/s1

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InChIKey

RZVGWFLKVAQWIJ-YHBGDUFWSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID701402543

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(Q82959649)

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

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