quinoline 2   Click here for help

GtoPdb Ligand ID: 8599

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 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 51.22
Molecular weight 398.18
XLogP 5.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(OC(C)(C)C)NCC(c1cc(F)ccc1F)Cc1cnc2c(c1)cccc2
Isomeric SMILES O=C(OC(C)(C)C)NC[C@H](c1cc(F)ccc1F)Cc1cnc2c(c1)cccc2
InChI InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChI Key IRFHMTUHTBSEBK-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate
Database Links Click here for help
GtoPdb PubChem SID 252166800
PubChem CID 91801114
RCSB PDB Ligand 2PJ
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SynPHARM 82445 (in complex with insulin degrading enzyme)