3-[[5-(1-azanyl-3-methyl-butyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[[1,5-bis(oxidanyl)-1,3,5-triazine-1,5-diium-2-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[5-(1-azanyl-3-methyl-butyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[[1,5-bis(oxidanyl)-1,3,5-triazine-1,5-diium-2-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[5-(1-amino-3-methyl-butyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(1,5-dihydroxy-1,3,5-triazine-1,5-diium-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-7-[[2-[[(1,5-dihydroxy-1,3,5-triazine-1,5-diium-2-yl)-oxomethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(1,5-dihydroxy-1,3,5-triazine-1,5-diium-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[[5-(1-amino-3-methyl-butyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-7-[[2-[(1,5-dihydroxy-s-triazine-1,5-diium-2-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C27H32N10O8S2+2 MolecularWeight: 688.73518

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1=NC(=NN1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=[N+](C=[N+](C=N5)O)O)SC2)C(=O)O)N

Isomeric SMILES

CC(C)CC(C1=NC(=NN1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=[N+](C=[N+](C=N5)O)O)SC2)C(=O)O)N

InChI

InChI=1S/C27H30N10O8S2/c1-12(2)7-16(28)20-32-27(34-33-20)47-9-14-8-46-25-18(24(41)37(25)19(14)26(42)43)31-22(39)17(13-3-5-15(38)6-4-13)30-23(40)21-29-10-35(44)11-36(21)45/h3-6,10-12,16-18,25H,7-9,28H2,1-2H3,(H5-2,30,31,32,33,34,38,39,40,42,43,44,45)/p+2