ALRT 1550   Click here for help

GtoPdb Ligand ID: 2740

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 37.3
Molecular weight 340.24
XLogP 7.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CC=CC(=CC(=O)O)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
Isomeric SMILES C/C(=C\C=C\C(=C\C(=O)O)\C)/c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChI Key JMPZTWDLOGTBPM-OUQSKUGOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E,4E,6E)-7-(3,5-ditert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
Database Links Click here for help
BindingDB Ligand 50052033
CAS Registry No. 178600-20-9 (source: Scifinder)
ChEMBL Ligand CHEMBL89241
GtoPdb PubChem SID 135649927
PubChem CID 5287705
RCSB PDB Ligand ARL
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