7-[(5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl)amino]-3-[[4-[2-[[4-(2-azanylpropanoylamino)-7-[bis(azanyl)methylideneamino]-3-oxidanyl-heptanoyl]amino]propanoylamino]-7-[bis(azanyl)methylideneamino]-3-oxidanyl-heptanoyl]oxymethyl]-7-formamido-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[(5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl)amino]-3-[[4-[2-[[4-(2-azanylpropanoylamino)-7-[bis(azanyl)methylideneamino]-3-oxidanyl-heptanoyl]amino]propanoylamino]-7-[bis(azanyl)methylideneamino]-3-oxidanyl-heptanoyl]oxymethyl]-7-formamido-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[(5-amino-6-hydroxy-6-oxo-hexanoyl)amino]-3-[[4-[2-[[4-(2-aminopropanoylamino)-7-guanidino-3-hydroxy-heptanoyl]amino]propanoylamino]-7-guanidino-3-hydroxy-heptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[(5-amino-6-hydroxy-1,6-dioxohexyl)amino]-3-[[4-[[2-[[4-[(2-amino-1-oxopropyl)amino]-7-(diaminomethylideneamino)-3-hydroxy-1-oxoheptyl]amino]-1-oxopropyl]amino]-7-(diaminomethylideneamino)-3-hydroxy-1-oxoheptoxy]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[(5-amino-6-hydroxy-6-oxohexanoyl)amino]-3-[[4-[2-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[4-[2-[[4-(alanylamino)-7-guanidino-3-hydroxy-heptanoyl]amino]propanoylamino]-7-guanidino-3-hydroxy-heptanoyl]oxymethyl]-7-[(5-amino-6-hydroxy-6-keto-hexanoyl)amino]-7-formamido-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C37H62N14O14S MolecularWeight: 959.03858

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCCN=C(N)N)C(CC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)O)N

Isomeric SMILES

CC(C(=O)NC(CCCN=C(N)N)C(CC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)O)N

InChI

InChI=1S/C37H62N14O14S/c1-17(38)29(58)48-21(7-4-10-44-35(40)41)23(53)12-26(56)47-18(2)30(59)49-22(8-5-11-45-36(42)43)24(54)13-27(57)65-14-19-15-66-34-37(46-16-52,33(64)51(34)28(19)32(62)63)50-25(55)9-3-6-20(39)31(60)61/h16-18,20-24,34,53-54H,3-15,38-39H2,1-2H3,(H,46,52)(H,47,56)(H,48,58)(H,49,59)(H,50,55)(H,60,61)(H,62,63)(H4,40,41,44)(H4,42,43,45)