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- ChemComp-W8N: 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: W8N
NameName: 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid

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Chemical information

Composition
Formula: C14H17BrO3 / Number of atoms: 35 / Formula weight: 313.187 / Formal charge: 0
Others

7fym

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYM
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O
CACTVS 3.385Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(=O)O

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InChI

InChI 1.06InChI=1S/C14H17BrO3/c1-9-4-5-10(6-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)

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InChIKey

InChI 1.06BVFFOIBPIINEQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
OpenEye OEToolkits 2.0.75-(3-bromanyl-4-methyl-phenyl)-3,3-dimethyl-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 2 items

PDB-7fym:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES c1(C(=O)CC(CC(=O)O)(C)C)cc(c(cc1)C)Br with IC50=5.1 microM

PDB-7g0g:
Crystal Structure of human FABP4 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES c1(C(=O)CC(CC(=O)O)(C)C)cc(c(cc1)C)Br with IC50=5.1 microM

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