7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-8-oxidanylidene-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-hydroxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-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-hydroxyimino-1-oxoethyl]amino]-3-[[(4,6-diamino-2-pyrimidinyl)thio]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-hydroxyiminoacetyl]amino]-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-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-hydroximino-acetyl]amino]-3-[[(4,6-diaminopyrimidin-2-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C17H17N9O5S3 MolecularWeight: 523.56918

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)CSC4=NC(=CC(=N4)N)N

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)/C(=N/O)/C3=CSC(=N3)N)C(=O)O)CSC4=NC(=CC(=N4)N)N

InChI

InChI=1S/C17H17N9O5S3/c18-7-1-8(19)23-17(22-7)34-3-5-2-32-14-10(13(28)26(14)11(5)15(29)30)24-12(27)9(25-31)6-4-33-16(20)21-6/h1,4,10,14,31H,2-3H2,(H2,20,21)(H,24,27)(H,29,30)(H4,18,19,22,23)/b25-9+