[3H]LY341495   Click here for help

GtoPdb Ligand ID: 1399

Synonyms: [3H]α-9'-xantheylmethyl-2-(carboxycyclopropyl)glycine
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: This is the tritiated version of LY341495, but the tritium position is unspecified.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 109.85
Molecular weight 353.13
XLogP -0.59
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)C1CC1C(C(=O)O)(CC1c2ccccc2Oc2c1cccc2)N
Isomeric SMILES OC(=O)[C@H]1C[C@@H]1[C@](C(=O)O)(CC1c2ccccc2Oc2c1cccc2)N
InChI InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1
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Molecular structure representations generated using Open Babel