3-[3-(2-azanylethylsulfanylmethyl)pyridin-4-yl]sulfanyl-7-[[(2E)-2-(6-azanyl-1H-pyridin-2-ylidene)-2-nitroso-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-[3-(2-azanylethylsulfanylmethyl)pyridin-4-yl]sulfanyl-7-[[(2E)-2-(6-azanyl-1H-pyridin-2-ylidene)-2-nitroso-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridyl]sulfanyl]-7-[[(2E)-2-(6-amino-1H-pyridin-2-ylidene)-2-nitroso-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[[3-[(2-aminoethylthio)methyl]-4-pyridinyl]thio]-7-[[(2E)-2-(6-amino-1H-pyridin-2-ylidene)-2-nitroso-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-[3-(2-aminoethylsulfanylmethyl)pyridin-4-yl]sulfanyl-7-[[(2E)-2-(6-amino-1H-pyridin-2-ylidene)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-[[3-[(2-aminoethylthio)methyl]-4-pyridyl]thio]-7-[[(2E)-2-(6-amino-1H-pyridin-2-ylidene)-2-nitroso-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C22H22N7O5S3- MolecularWeight: 560.64898

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=C3C=CC=C(N3)N)N=O)C(=O)[O-])SC4=C(C=NC=C4)CSCCN

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)/C(=C\3/C=CC=C(N3)N)/N=O)C(=O)[O-])SC4=C(C=NC=C4)CSCCN

InChI

InChI=1S/C22H23N7O5S3/c23-5-7-35-9-11-8-25-6-4-13(11)37-14-10-36-21-17(20(31)29(21)18(14)22(32)33)27-19(30)16(28-34)12-2-1-3-15(24)26-12/h1-4,6,8,17,21,26H,5,7,9-10,23-24H2,(H,27,30)(H,32,33)/p-1/b16-12+