(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[1-[[[3,4-bis(oxidanyl)phenyl]carbonylamino]carbamoyl]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-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[1-[[[3,4-bis(oxidanyl)phenyl]carbonylamino]carbamoyl]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-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[[1-[[(3,4-dihydroxybenzoyl)amino]carbamoyl]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-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[[1-[[[(3,4-dihydroxyphenyl)-oxomethyl]hydrazo]-oxomethyl]-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-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[1-[[(3,4-dihydroxybenzoyl)amino]carbamoyl]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-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)oximino-acetyl]amino]-8-keto-3-[[[1-[(protocatechuoylamino)carbamoyl]pyridin-1-ium-4-yl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C30H29N8O11S3+ MolecularWeight: 773.79326

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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)CSC4=CC=[N+](C=C4)C(=O)NNC(=O)C5=CC(=C(C=C5)O)O)C(=O)O

Isomeric SMILES

CC(C)(C(=O)O)O/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)C(=O)NNC(=O)C5=CC(=C(C=C5)O)O)C(=O)O

InChI

InChI=1S/C30H28N8O11S3/c1-30(2,27(46)47)49-36-19(16-12-52-28(31)32-16)23(42)33-20-24(43)38-21(26(44)45)14(11-51-25(20)38)10-50-15-5-7-37(8-6-15)29(48)35-34-22(41)13-3-4-17(39)18(40)9-13/h3-9,12,20,25H,10-11H2,1-2H3,(H8-,31,32,33,34,35,36,39,40,41,42,44,45,46,47,48)/p+1/t20-,25-/m1/s1