tigecycline   Click here for help

GtoPdb Ligand ID: 10929

Synonyms: GAR-936 | GAR936 | Tygacil® | WAY-GAR-936
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 205.76
Molecular weight 585.28
XLogP 1.39
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(N(C)C)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CNC(C)(C)C
Isomeric SMILES O=C(Nc1cc(N(C)C)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CNC(C)(C)C
InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
InChI Key SOVUOXKZCCAWOJ-HJYUBDRYSA-N
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Molecular structure representations generated using Open Babel