compound 6v [PMID: 1895299]   Click here for help

GtoPdb Ligand ID: 3018

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 132.42
Molecular weight 525.17
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CP(=O)(OCc1c(nc2c(c1c1ccc(cc1)F)CCCc1c2cccc1)C(C)C)[O-])CC(=O)[O-]
Isomeric SMILES O[C@@H](CP(=O)(OCc1c(nc2c(c1c1ccc(cc1)F)CCCc1c2cccc1)C(C)C)[O-])CC(=O)[O-]
InChI InChI=1S/C28H31FNO6P/c1-17(2)27-24(15-36-37(34,35)16-21(31)14-25(32)33)26(19-10-12-20(29)13-11-19)23-9-5-7-18-6-3-4-8-22(18)28(23)30-27/h3-4,6,8,10-13,17,21,31H,5,7,9,14-16H2,1-2H3,(H,32,33)(H,34,35)/p-2/t21-/m1/s1
InChI Key MZCZXPHMOGJQBJ-OAQYLSRUSA-L
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-4-{[6-(4-fluorophenyl)-4-(propan-2-yl)-3-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl]methyl phosphonato}-3-hydroxybutanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL97121
GtoPdb PubChem SID 135649742
PubChem CID 56947021
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