(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1,4-bis(azanyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid

Systemtic Name: (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1,4-bis(azanyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid Openeye Name: (2S)-2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(6R,7R)-3-[(1,4-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-ethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid CAS Name: (2S)-2-[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(6R,7R)-3-[[(1,4-diamino-2-pyrimidin-1-iumyl)thio]methyl]-2-[(4-methoxyphenyl)methoxy-oxomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[(1,4-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid Traditional Name: (2S)-2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(6R,7R)-3-[[(1,4-diaminopyrimidin-1-ium-2-yl)thio]methyl]-8-keto-2-p-anisyloxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-keto-ethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid Formula: C33H32N9O10S3+ MolecularWeight: 810.85648

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(=NOC(C4=CC(=C(C=C4)O)O)C(=O)O)C5=CSC(=N5)N)CSC6=[N+](C=CC(=N6)N)N

Isomeric SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\O[C@@H](C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)CSC6=[N+](C=CC(=N6)N)N

InChI

InChI=1S/C33H31N9O10S3/c1-50-18-5-2-15(3-6-18)11-51-31(49)25-17(13-55-33-38-22(34)8-9-41(33)36)12-53-29-24(28(46)42(25)29)39-27(45)23(19-14-54-32(35)37-19)40-52-26(30(47)48)16-4-7-20(43)21(44)10-16/h2-10,14,24,26,29,34H,11-13,36H2,1H3,(H6,35,37,39,40,43,44,45,47,48)/p+1/t24-,26+,29-/m1/s1