7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-8-oxidanylidene-3-[[[4-oxidanyl-3-oxidanylidene-5-(phenylmethoxyamino)cyclohexa-1,4-dien-1-yl]carbonylamino]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-8-oxidanylidene-3-[[[4-oxidanyl-3-oxidanylidene-5-(phenylmethoxyamino)cyclohexa-1,4-dien-1-yl]carbonylamino]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[[[5-(benzyloxyamino)-4-hydroxy-3-oxo-cyclohexa-1,4-diene-1-carbonyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[[[4-hydroxy-3-oxo-5-(phenylmethoxyamino)-1-cyclohexa-1,4-dienyl]-oxomethyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[[4-hydroxy-3-oxo-5-(phenylmethoxyamino)cyclohexa-1,4-diene-1-carbonyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)oximino-acetyl]amino]-3-[[[5-(benzoxyamino)-4-hydroxy-3-keto-cyclohexa-1,4-diene-1-carbonyl]amino]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C31H31N7O11S2 MolecularWeight: 741.74814

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CNC(=O)C4=CC(=O)C(=C(C4)NOCC5=CC=CC=C5)O)C(=O)O

Isomeric SMILES

CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CNC(=O)C4=CC(=O)C(=C(C4)NOCC5=CC=CC=C5)O)C(=O)O

InChI

InChI=1S/C31H31N7O11S2/c1-31(2,29(46)47)49-37-20(18-13-51-30(32)34-18)25(42)35-21-26(43)38-22(28(44)45)16(12-50-27(21)38)10-33-24(41)15-8-17(23(40)19(39)9-15)36-48-11-14-6-4-3-5-7-14/h3-7,9,13,21,27,36,40H,8,10-12H2,1-2H3,(H2,32,34)(H,33,41)(H,35,42)(H,44,45)(H,46,47)/b37-20+