(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[(1S)-1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[(1S)-1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(1S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxo-ethoxy]imino-acetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(1S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]imino-1-oxoethyl]amino]-3-[[[1-(methylamino)-4-pyridin-1-iumyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]iminoacetyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(1S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-keto-ethyl]oximino-acetyl]amino]-8-keto-3-[[[1-(methylamino)pyridin-1-ium-4-yl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C27H25N7O9S3 MolecularWeight: 687.7239

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Descriptors Computed from Structure

Canonical SMILES:

CN[N+]1=CC=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C4=CC(=C(C=C4)O)O)C(=O)O)C5=CSC(=N5)N)SC2)C(=O)[O-]

Isomeric SMILES

CN[N+]1=CC=C(C=C1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O[C@@H](C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)SC2)C(=O)[O-]

InChI

InChI=1S/C27H25N7O9S3/c1-29-33-6-4-14(5-7-33)44-9-13-10-45-24-19(23(38)34(24)20(13)25(39)40)31-22(37)18(15-11-46-27(28)30-15)32-43-21(26(41)42)12-2-3-16(35)17(36)8-12/h2-8,11,19,21,24,29H,9-10H2,1H3,(H6-,28,30,31,32,35,36,37,39,40,41,42)/t19-,21+,24-/m1/s1