(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[4,6-bis(azanyl)-5-methyl-pyrimidin-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-[[4,6-bis(azanyl)-5-methyl-pyrimidin-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-[(4,6-diamino-5-methyl-pyrimidin-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-[[(4,6-diamino-5-methyl-2-pyrimidinyl)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-[(4,6-diamino-5-methylpyrimidin-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-[[(4,6-diamino-5-methyl-pyrimidin-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: C34H33N9O10S3 MolecularWeight: 823.87512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C4=CC(=C(C=C4)O)O)C(=O)O)C5=CSC(=N5)N)SC2)C(=O)OCC6=CC=C(C=C6)OC)N

Isomeric SMILES

CC1=C(N=C(N=C1N)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O[C@@H](C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)SC2)C(=O)OCC6=CC=C(C=C6)OC)N

InChI

InChI=1S/C34H33N9O10S3/c1-14-26(35)40-34(41-27(14)36)56-12-17-11-54-30-23(29(47)43(30)24(17)32(50)52-10-15-3-6-18(51-2)7-4-15)39-28(46)22(19-13-55-33(37)38-19)42-53-25(31(48)49)16-5-8-20(44)21(45)9-16/h3-9,13,23,25,30,44-45H,10-12H2,1-2H3,(H2,37,38)(H,39,46)(H,48,49)(H4,35,36,40,41)/b42-22-/t23-,25+,30-/m1/s1