(6R,7S)-3-[[5-[[4-(2-azanyl-2-oxidanylidene-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(fluoranylmethoxyimino)ethanoyl]amino]-8-oxidanylidene-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6R,7S)-3-[[5-[[4-(2-azanyl-2-oxidanylidene-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(fluoranylmethoxyimino)ethanoyl]amino]-8-oxidanylidene-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6R,7S)-3-[[5-[[4-(2-amino-2-oxo-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6R,7S)-3-[[5-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]thio]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(fluoromethoxyimino)-1-oxoethyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6R,7S)-3-[[5-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6R,7S)-3-[[5-[[4-(2-amino-2-keto-ethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]thio]-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(fluoromethyloximino)acetyl]amino]-8-keto-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C30H34FN9O6S3+2 MolecularWeight: 731.841063

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=C(N2C1C(C2=O)NC(=O)C(=NOCF)C3=CSC(=N3)N)C(=O)O)SC4=NC5=C(S4)C=CC(=C5)C[N+]67CC[N+](CC6)(CC7)CC(=O)N

Isomeric SMILES

C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)/C(=N\OCF)/C3=CSC(=N3)N)C(=O)O)SC4=NC5=C(S4)C=CC(=C5)C[N+]67CC[N+](CC6)(CC7)CC(=O)N

InChI

InChI=1S/C30H32FN9O6S3/c31-15-46-37-23(18-14-47-29(33)34-18)26(42)36-24-19-2-4-21(25(28(44)45)38(19)27(24)43)49-30-35-17-11-16(1-3-20(17)48-30)12-39-5-8-40(9-6-39,10-7-39)13-22(32)41/h1,3,11,14,19,24H,2,4-10,12-13,15H2,(H4-2,32,33,34,36,41,42,44,45)/p+2/b37-23-/t19-,24+,39?,40?/m1/s1