(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[1-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[1-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[1-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[[1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-4-pyridin-1-iumyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[[1-[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]pyridin-1-ium-4-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C27H25N6O8S3+ MolecularWeight: 657.7178

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Descriptors Computed from Structure

Canonical SMILES:

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CC(=O)C5=CC(=C(C=C5)O)O)C(=O)O

Isomeric SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CC(=O)C5=CC(=C(C=C5)O)O)C(=O)O

InChI

InChI=1S/C27H24N6O8S3/c1-41-31-20(16-12-44-27(28)29-16)23(37)30-21-24(38)33-22(26(39)40)14(11-43-25(21)33)10-42-15-4-6-32(7-5-15)9-19(36)13-2-3-17(34)18(35)8-13/h2-8,12,21,25H,9-11H2,1H3,(H5-,28,29,30,31,34,35,36,37,39,40)/p+1/t21-,25-/m1/s1