compound 1 [Xiao et al. 2014]   Click here for help

GtoPdb Ligand ID: 8301

Synonyms: indole sufonamide 1
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 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 73.47
Molecular weight 368.02
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCc1c2ccccc2n(c1c1ccc(cc1Cl)Cl)S(=O)(=O)C
Isomeric SMILES NCc1c2ccccc2n(c1c1ccc(cc1Cl)Cl)S(=O)(=O)C
InChI InChI=1S/C16H14Cl2N2O2S/c1-23(21,22)20-15-5-3-2-4-11(15)13(9-19)16(20)12-7-6-10(17)8-14(12)18/h2-8H,9,19H2,1H3
InChI Key MTMKFBZYRGNPDF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-(2,4-dichlorophenyl)-1-methylsulfonylindol-3-yl]methanamine
Synonyms Click here for help
indole sufonamide 1
Database Links Click here for help
GtoPdb PubChem SID 252166513
PubChem CID 91623329
RCSB PDB Ligand CJP
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SynPHARM 81938 (in complex with dipeptidyl peptidase 4)