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- ChemComp-SF2: 5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLI... -

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Basic information

EntryDatabase: PDB chemical components / ID: SF2
NameName: 5-chloro-1-(3-methoxybenzyl)-3-(phenylthio)-1H-indole-2-carboxylic acid
Synonyms: SF147

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Chemical information

Composition
Formula: C23H18ClNO3S / Number of atoms: 47 / Formula weight: 423.912 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SF2 / Ideal coordinates details: Corina V3.40
History
Create componentJun 25, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 10.04Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4cccc(OC)c4
CACTVS 3.341COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
OpenEye OEToolkits 1.5.0COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl

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SMILES CANONICAL

CACTVS 3.341COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1
OpenEye OEToolkits 1.5.0COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl

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InChI

InChI 1.03InChI=1S/C23H18ClNO3S/c1-28-17-7-5-6-15(12-17)14-25-20-11-10-16(24)13-19(20)22(21(25)23(26)27)29-18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,27)

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InChIKey

InChI 1.03NCLZXEPMARCQOX-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

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PDB-2q6r:
Crystal structure of PPAR gamma complexed with partial agonist SF147

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