yzm18   Click here for help

GtoPdb Ligand ID: 8853

Compound class: Synthetic organic
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 17
Hydrogen bond donors 8
Rotatable bonds 26
Topological polar surface area 288.64
Molecular weight 676.31
XLogP -1.36
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES 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
Isomeric SMILES 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
InChI 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
InChI Key CYOSFMPARINMQP-DRFTYPOQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-methylsulfonylpent-4-enoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL570714
GtoPdb PubChem SID 252827510
PubChem CID 45486536
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