BAL30072   Click here for help

GtoPdb Ligand ID: 11004

Synonyms: BAL-30072
Compound class: Synthetic organic
Comment: BAL30072 is a monosulfactam antibiotic with Gram-negative activity [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 272.59
Molecular weight 518.05
XLogP -1.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1[C@@H](NC(=O)/C(=N\OCc2cc(=O)c(cn2O)O)/c2csc(n2)N)C(N1OS(=O)(=O)O)(C)C
Isomeric SMILES O=C1[C@@H](NC(=O)/C(=N\OCc2cc(=O)c(cn2O)O)/c2csc(n2)N)C(N1OS(=O)(=O)O)(C)C
InChI InChI=1S/C16H18N6O10S2/c1-16(2)12(14(26)22(16)32-34(28,29)30)19-13(25)11(8-6-33-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27/h3-4,6,12,24,27H,5H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30)/b20-11-/t12-/m1/s1
InChI Key KLFSEZJCLYBFKQ-WXYNYTDUSA-N
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Molecular structure representations generated using Open Babel