(6R,7R)-3-[(E)-3-(2-azanyl-6-methyl-pyrimidin-4-yl)sulfanylprop-1-enyl]-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-prop-2-ynoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6R,7R)-3-[(E)-3-(2-azanyl-6-methyl-pyrimidin-4-yl)sulfanylprop-1-enyl]-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-prop-2-ynoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6R,7R)-3-[(E)-3-(2-amino-6-methyl-pyrimidin-4-yl)sulfanylprop-1-enyl]-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-prop-2-ynoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6R,7R)-3-[(E)-3-[(2-amino-6-methyl-4-pyrimidinyl)thio]prop-1-enyl]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-1-oxo-2-prop-2-ynoxyiminoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6R,7R)-3-[(E)-3-(2-amino-6-methylpyrimidin-4-yl)sulfanylprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6R,7R)-3-[(E)-3-[(2-amino-6-methyl-pyrimidin-4-yl)thio]prop-1-enyl]-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-propargyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H22N8O5S3 MolecularWeight: 586.66638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N)SCC=CC2=C(N3C(C(C3=O)NC(=O)C(=NOCC#C)C4=CSC(=N4)N)SC2)C(=O)O

Isomeric SMILES

CC1=CC(=NC(=N1)N)SC/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCC#C)/C4=CSC(=N4)N)SC2)C(=O)O

InChI

InChI=1S/C23H22N8O5S3/c1-3-6-36-30-15(13-10-39-23(25)27-13)18(32)29-16-19(33)31-17(21(34)35)12(9-38-20(16)31)5-4-7-37-14-8-11(2)26-22(24)28-14/h1,4-5,8,10,16,20H,6-7,9H2,2H3,(H2,25,27)(H,29,32)(H,34,35)(H2,24,26,28)/b5-4+,30-15-/t16-,20-/m1/s1