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- ChemComp-NZA: 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: NZA
NameName: 5-chloro-1-(4-chlorobenzyl)-3-(phenylthio)-1H-indole-2-carboxylic acid
Synonyms: NTZDPA

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Chemical information

Composition
Formula: C22H15Cl2NO2S / Number of atoms: 43 / Formula weight: 428.331 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NZA / Ideal coordinates details: Corina V3.40
History
Create componentJun 25, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc1ccc(cc1)Cn4c2ccc(Cl)cc2c(Sc3ccccc3)c4C(=O)O
CACTVS 3.341OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03VUPOTURDKDMIGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-1-(4-chlorobenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.05-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanyl-indole-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-2q5s:
Crystal Structure of PPARgamma bound to partial agonist nTZDpa

PDB-6dcu:
Crystal structure of PPAR gamma co-crystallized with nTZDpa

PDB-8hhp:
Crystal structure of PPARg-LBD complexed with three partial agonists, one nTZDpa and two LT175

PDB-8zfo:
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and nTZDpa

PDB-8zfr:
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with T0070907 and nTZDpa

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