7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyimino-ethanoyl]amino]-3-[[2,4-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-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-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyimino-ethanoyl]amino]-3-[[2,4-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-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-(3-hydroxy-1-methyl-3-oxo-propoxy)imino-acetyl]amino]-3-[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-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-(4-hydroxy-4-oxobutan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)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-(4-hydroxy-4-oxobutan-2-yl)oxyiminoacetyl]amino]-3-[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-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-(3-hydroxy-3-keto-1-methyl-propyl)oximino-acetyl]amino]-3-[[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H30N9O7S3+ MolecularWeight: 640.7354

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C=CC1N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C)CC(=O)O)C4=CSC(=N4)N)SC2)C(=O)O)N

Isomeric SMILES

CC[N+]1=C(N(C=CC1N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC(C)CC(=O)O)/C4=CSC(=N4)N)SC2)C(=O)O)N

InChI

InChI=1S/C23H29N9O7S3/c1-3-30-13(24)4-5-31(23(30)26)42-8-11-7-40-20-16(19(36)32(20)17(11)21(37)38)28-18(35)15(12-9-41-22(25)27-12)29-39-10(2)6-14(33)34/h4-5,9-10,13,16,20,26H,3,6-8,24H2,1-2H3,(H5,25,27,28,33,34,35,37,38)/p+1/b29-15+