nTzDpa   Click here for help

GtoPdb Ligand ID: 2699

Abbreviated name: NZA
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 5
Topological polar surface area 67.53
Molecular weight 427.02
XLogP 7.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)c(Sc1ccccc1)c(n2Cc1ccc(cc1)Cl)C(=O)O
Isomeric SMILES Clc1ccc2c(c1)c(Sc1ccccc1)c(n2Cc1ccc(cc1)Cl)C(=O)O
InChI InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChI Key VUPOTURDKDMIGQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-1-[(4-chlorophenyl)methyl]-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
Database Links Click here for help
BindingDB Ligand 50173365
CAS Registry No. 118414-59-8 (source: Scifinder)
ChEMBL Ligand CHEMBL370152
GtoPdb PubChem SID 135650749
PubChem CID 9954280
RCSB PDB Ligand NZA
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SynPHARM 6344 (in complex with Peroxisome proliferator-activated receptor-γ)

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nTZDpa
Cat. No. 2150