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- ChemComp-19G: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19G
NameName: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C20H19ClO3S / Number of atoms: 44 / Formula weight: 374.881 / Formal charge: 0
Others

4hw3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HW3
History
Create componentNov 8, 2012
Initial releaseJan 4, 2013
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 12.01Clc3c(cc(OCCCc1c2ccccc2sc1C(=O)O)cc3C)C
CACTVS 3.370Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O

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InChI

InChI 1.03InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)

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InChIKey

InChI 1.03GFWMYYSJLSUPMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.63-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-benzothiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4hw3:
Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design

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