7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-8-oxidanylidene-3-(thieno[2,3-b]pyridin-7-ium-5-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tetrafluoroborate

Systemtic Name: 7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-8-oxidanylidene-3-(thieno[2,3-b]pyridin-7-ium-5-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tetrafluoroborate Openeye Name: 7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxo-ethoxy]imino-acetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-5-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tetrafluoroborate CAS Name: 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]imino-1-oxoethyl]amino]-8-oxo-3-(5-thieno[2,3-b]pyridin-7-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tetrafluoroborate IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-5-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tetrafluoroborate Traditional Name: 7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-keto-ethyl]oximino-acetyl]amino]-8-keto-3-(thieno[2,3-b]pyridin-7-ium-5-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tetrafluoroborate Formula: C28H23BF4N6O9S3 MolecularWeight: 770.516633

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NOC(C3=CC(=C(C=C3)O)O)C(=O)O)C4=CSC(=N4)N)C(=O)O)CC5=C[NH+]=C6C(=C5)C=CS6

Isomeric SMILES

[B-](F)(F)(F)F.C1C(=C(N2C(S1)C(C2=O)NC(=O)/C(=N\OC(C3=CC(=C(C=C3)O)O)C(=O)O)/C4=CSC(=N4)N)C(=O)O)CC5=C[NH+]=C6C(=C5)C=CS6

InChI

InChI=1S/C28H22N6O9S3.BF4/c29-28-31-15(10-46-28)18(33-43-21(27(41)42)12-1-2-16(35)17(36)7-12)22(37)32-19-24(38)34-20(26(39)40)14(9-45-25(19)34)6-11-5-13-3-4-44-23(13)30-8-11;2-1(3,4)5/h1-5,7-8,10,19,21,25,35-36H,6,9H2,(H2,29,31)(H,32,37)(H,39,40)(H,41,42);/q;-1/p+1/b33-18-;