(Q82965245)

English

6-[(2-{[1,4-Dihydroxy-4-imino-2-(methylamino)butylidene]amino}-2-oxo-1-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

group of stereoisomers with the chemical formula C₂₁H₂₇N₅O₆S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

477.16820458399997 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₇N₅O₆S

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based on heuristic

inferred from SMILES

canonical SMILES

CNC(CC(=N)O)C(O)=NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CN[C@H](CC(N)=O)C(=O)NC(=O)[C@@H](NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C21H27N5O6S/c1-21(2)15(20(31)32)26-18(30)14(19(26)33-21)24-13(10-7-5-4-6-8-10)17(29)25-16(28)11(23-3)9-12(22)27/h4-8,11,13-15,19,23-24H,9H2,1-3H3,(H2,22,27)(H,31,32)(H,25,28,29)/t11-,13+,14?,15?,19?/m1/s1

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InChIKey

AQQQGHUHGWKYAY-QYOUTUSWSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID201406857

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(Q82965245)

6-[(2-{[1,4-Dihydroxy-4-imino-2-(methylamino)butylidene]amino}-2-oxo-1-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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Identifiers

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