[125I]SAP   Click here for help

GtoPdb Ligand ID: 1982

Synonyms: [125I]-SAP | I-SAP | Isap acid
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 91.85
Molecular weight 531.09
XLogP 6.31
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCC=CCC1C(CC2CC1C2(C)C)NS(=O)(=O)c1ccc(cc1)I
Isomeric SMILES OC(=O)CCC/C=C\C[C@@H]1[C@H](C[C@@H]2C[C@H]1C2(C)C)NS(=O)(=O)c1ccc(cc1)[125I]
InChI InChI=1S/C22H30INO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27,28)17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/b5-3-/t15-,18-,19+,20-/m0/s1/i23-2
InChI Key SZNMERGTFJHNSM-NTVCQXSRSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1R,2S,3S,5S)-3-[(4-iodophenyl)sulfonylamino]-7,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Synonyms Click here for help
[125I]-SAP | I-SAP | Isap acid
Database Links Click here for help
GtoPdb PubChem SID 135651115
PubChem CID 6439355
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