(6S,7S)-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-[(1-prop-2-enylpyridin-1-ium-2-yl)sulfinylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6S,7S)-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-[(1-prop-2-enylpyridin-1-ium-2-yl)sulfinylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6S,7S)-3-[(1-allylpyridin-1-ium-2-yl)sulfinylmethyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6S,7S)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyimino-1-oxoethyl]amino]-8-oxo-3-[(1-prop-2-enyl-2-pyridin-1-iumyl)sulfinylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-enylpyridin-1-ium-2-yl)sulfinylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6S,7S)-3-[(1-allylpyridin-1-ium-2-yl)sulfinylmethyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)oximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C25H27N6O8S3+ MolecularWeight: 635.71228

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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)CS(=O)C4=CC=CC=[N+]4CC=C)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)CS(=O)C4=CC=CC=[N+]4CC=C)C(=O)O

InChI

InChI=1S/C25H26N6O8S3/c1-4-8-30-9-6-5-7-15(30)42(38)12-13-10-40-21-17(20(33)31(21)18(13)22(34)35)28-19(32)16(14-11-41-24(26)27-14)29-39-25(2,3)23(36)37/h4-7,9,11,17,21H,1,8,10,12H2,2-3H3,(H4-,26,27,28,32,34,35,36,37)/p+1/b29-16+/t17-,21-,42?/m0/s1