Comment: Yzm18 is an inhibitor of the threonine aspartase, taspase 1 (TASP1), with its structure based on that of the preferred enzyme cleavage site Ac-Ile-Ser-Gln-Leu-Asp.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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17
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Hydrogen bond donors
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8
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Rotatable bonds
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26
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Topological polar surface area
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288.64
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Molecular weight
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676.31
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XLogP
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-1.36
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No. Lipinski's rules broken
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3
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C=CS(=O)(=O)C)CC(C)C)CCC(=O)N)CO)NC(=O)C)C
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Isomeric SMILES
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CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)/C=C/S(=O)(=O)C)CC(C)C)CCC(=O)N)CO)NC(=O)C)C
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InChI
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InChI=1S/C28H48N6O11S/c1-7-16(4)24(30-17(5)36)28(43)34-21(14-35)27(42)32-19(8-9-22(29)37)25(40)33-20(12-15(2)3)26(41)31-18(13-23(38)39)10-11-46(6,44)45/h10-11,15-16,18-21,24,35H,7-9,12-14H2,1-6H3,(H2,29,37)(H,30,36)(H,31,41)(H,32,42)(H,33,40)(H,34,43)(H,38,39)/b11-10+/t16-,18+,19-,20-,21-,24-/m0/s1
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InChI Key
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CYOSFMPARINMQP-DRFTYPOQSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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