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

Systemtic Name: 7-[[(2E)-2-[1-(2-azanyl-1,3-thiazol-4-yl)-1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]iminoethanoyl]amino]-8-oxidanylidene-3-(thieno[2,3-b]pyridin-5-ylmethyl)-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-[1-(2-aminothiazol-4-yl)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxo-ethoxy]iminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-5-ylmethyl)-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-[1-(2-amino-4-thiazolyl)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]imino-1-oxoethyl]amino]-8-oxo-3-(5-thieno[2,3-b]pyridinylmethyl)-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-[1-(2-amino-1,3-thiazol-4-yl)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-5-ylmethyl)-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-[1-(2-aminothiazol-4-yl)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-keto-ethyl]oximinoacetyl]amino]-8-keto-3-(thieno[2,3-b]pyridin-5-ylmethyl)-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C28H22N6O9S3 MolecularWeight: 682.70408

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(C(=O)N2C(=C(S1)CC3=CN=C4C(=C3)C=CS4)C(=O)O)NC(=O)C=NOC(C5=CC(=C(C=C5)O)O)(C6=CSC(=N6)N)C(=O)O

Isomeric SMILES

C1C2C(C(=O)N2C(=C(S1)CC3=CN=C4C(=C3)C=CS4)C(=O)O)NC(=O)/C=N/OC(C5=CC(=C(C=C5)O)O)(C6=CSC(=N6)N)C(=O)O

InChI

InChI=1S/C28H22N6O9S3/c29-27-32-19(11-46-27)28(26(41)42,14-1-2-16(35)17(36)7-14)43-31-9-20(37)33-21-15-10-45-18(22(25(39)40)34(15)24(21)38)6-12-5-13-3-4-44-23(13)30-8-12/h1-5,7-9,11,15,21,35-36H,6,10H2,(H2,29,32)(H,33,37)(H,39,40)(H,41,42)/b31-9+