7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyimino-ethanoyl]amino]-3-[[2,6-bis(azanyl)-3-methyl-pyrimidin-3-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyimino-ethanoyl]amino]-3-[[2,6-bis(azanyl)-3-methyl-pyrimidin-3-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(3-hydroxy-1-methyl-3-oxo-propoxy)imino-acetyl]amino]-3-[(2,6-diamino-3-methyl-pyrimidin-3-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(4-hydroxy-4-oxobutan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[(2,6-diamino-3-methyl-4-pyrimidin-3-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-hydroxy-4-oxobutan-2-yl)oxyiminoacetyl]amino]-3-[(2,6-diamino-3-methylpyrimidin-3-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(3-hydroxy-3-keto-1-methyl-propyl)oximino-acetyl]amino]-3-[[(2,6-diamino-3-methyl-pyrimidin-3-ium-4-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H26N9O7S3+ MolecularWeight: 624.69294

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=[N+](C(=NC(=C4)N)N)C)C(=O)O

Isomeric SMILES

CC(CC(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=[N+](C(=NC(=C4)N)N)C)C(=O)O

InChI

InChI=1S/C22H25N9O7S3/c1-8(3-13(32)33)38-29-14(10-7-41-22(25)26-10)17(34)28-15-18(35)31-16(20(36)37)9(6-40-19(15)31)5-39-12-4-11(23)27-21(24)30(12)2/h4,7-8,15,19H,3,5-6H2,1-2H3,(H8,23,24,25,26,27,28,32,33,34,36,37)/p+1/b29-14+