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- ChemComp-RF4: (2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: RF4
NameName: (2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid

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Chemical information

Composition
Formula: C19H20N2O3S / Number of atoms: 45 / Formula weight: 356.439 / Formal charge: 0
Others

4xx9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RF4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XX9
History
Create componentMar 6, 2015
Initial releaseOct 21, 2015
External linksUniChem / ChemSpider / 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 12.01c1(c(c(ccc1)C)OCCSc2nc3c(n2CC(O)=O)cccc3)C
CACTVS 3.385Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O
OpenEye OEToolkits 1.9.2Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O
OpenEye OEToolkits 1.9.2Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)C

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InChI

InChI 1.03InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)

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InChIKey

InChI 1.03ZAHFRMHMWCBLOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
OpenEye OEToolkits 1.9.22-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4xx9:
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RF4

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