(6S,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-cyclopropyloxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6S,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-cyclopropyloxyimino-ethanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6S,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(cyclopropoxyimino)acetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6S,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-cyclopropyloxyimino-1-oxoethyl]amino]-3-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6S,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6S,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-cyclopropyloximino-acetyl]amino]-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C20H20N8O7S3 MolecularWeight: 580.6172

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC4CC4)C5=CSC(=N5)N)SC2)C(=O)O

Isomeric SMILES

CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@H]([C@@H](C3=O)NC(=O)/C(=N/OC4CC4)/C5=CSC(=N5)N)SC2)C(=O)O

InChI

InChI=1S/C20H20N8O7S3/c1-27-20(24-14(30)15(31)25-27)38-5-7-4-36-17-11(16(32)28(17)12(7)18(33)34)23-13(29)10(26-35-8-2-3-8)9-6-37-19(21)22-9/h6,8,11,17H,2-5H2,1H3,(H2,21,22)(H,23,29)(H,25,31)(H,33,34)/b26-10+/t11-,17+/m1/s1