7-[[2-[(5-carboxy-1H-imidazol-4-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[2-[(5-carboxy-1H-imidazol-4-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenyl-acetyl]amino]-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[(5-carboxy-1H-imidazol-4-yl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3-[[4-(2-sulfoethyl)-1-pyridin-1-iumyl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenyl-acetyl]amino]-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C28H29N6O9S2+ MolecularWeight: 657.69466

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C2N1C(=C(CS2)C[N+]3=CC=C(C=C3)CCS(=O)(=O)O)C(=O)O)NC(=O)C(C4=CC=CC=C4)NC(=O)C5=C(NC=N5)C(=O)O

Isomeric SMILES

C1C(C2N1C(=C(CS2)C[N+]3=CC=C(C=C3)CCS(=O)(=O)O)C(=O)O)NC(=O)C(C4=CC=CC=C4)NC(=O)C5=C(NC=N5)C(=O)O

InChI

InChI=1S/C28H28N6O9S2/c35-24(20(17-4-2-1-3-5-17)32-25(36)21-22(27(37)38)30-15-29-21)31-19-13-34-23(28(39)40)18(14-44-26(19)34)12-33-9-6-16(7-10-33)8-11-45(41,42)43/h1-7,9-10,15,19-20,26H,8,11-14H2,(H5-,29,30,31,32,35,36,37,38,39,40,41,42,43)/p+1