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

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)ethanoyl]amino]-3-[[2,6-bis(azanyl)-1-methyl-pyrimidin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-[(2,6-diamino-1-methyl-pyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(carboxymethyloxyimino)-1-oxoethyl]amino]-3-[[(2,6-diamino-1-methyl-4-pyrimidin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloximino)acetyl]amino]-3-[[(2,6-diamino-1-methyl-pyrimidin-1-ium-4-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C20H21N9O7S3 MolecularWeight: 595.63184

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=C(N=C1N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC(=O)O)C4=CSC(=N4)N)SC2)C(=O)[O-])N

Isomeric SMILES

C[N+]1=C(C=C(N=C1N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OCC(=O)O)/C4=CSC(=N4)N)SC2)C(=O)[O-])N

InChI

InChI=1S/C20H21N9O7S3/c1-28-9(21)2-10(25-19(28)22)37-4-7-5-38-17-13(16(33)29(17)14(7)18(34)35)26-15(32)12(27-36-3-11(30)31)8-6-39-20(23)24-8/h2,6,13,17H,3-5H2,1H3,(H8,21,22,23,24,25,26,30,31,32,34,35)/b27-12+