7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(2-oxidanidyl-6-oxidanylidene-1H-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoylamino]-2-thiophen-2-yl-ethanoyl]amino]-3-[(2-oxidanidyl-6-oxidanylidene-1H-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-[(2-amino-2-oxo-ethyl)carbamoylamino]-2-(2-thienyl)acetyl]amino]-3-[(2-oxido-6-oxo-1H-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[[(2-amino-2-oxoethyl)amino]-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-3-[[(2-oxido-6-oxo-1H-pyridazin-2-ium-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-[(2-amino-2-oxoethyl)carbamoylamino]-2-thiophen-2-ylacetyl]amino]-3-[(2-oxido-6-oxo-1H-pyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-[(2-amino-2-keto-ethyl)carbamoylamino]-2-(2-thienyl)acetyl]amino]-8-keto-3-[[(6-keto-2-oxido-1H-pyridazin-2-ium-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H21N7O8S3 MolecularWeight: 595.62854

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC(=O)N)C(=O)O)CSC4=[N+](NC(=O)C=C4)[O-]

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CS3)NC(=O)NCC(=O)N)C(=O)O)CSC4=[N+](NC(=O)C=C4)[O-]

InChI

InChI=1S/C21H21N7O8S3/c22-11(29)6-23-21(35)25-14(10-2-1-5-37-10)17(31)24-15-18(32)27-16(20(33)34)9(8-39-19(15)27)7-38-13-4-3-12(30)26-28(13)36/h1-5,14-15,19H,6-8H2,(H2,22,29)(H,24,31)(H,26,30)(H,33,34)(H2,23,25,35)