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- ChemComp-WMW: (2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: WMW
NameName: (2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid

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Chemical information

Composition
Formula: C17H14Cl3FO3 / Number of atoms: 38 / Formula weight: 391.649 / Formal charge: 0
Others

7g18

Type: non-polymer / PDB classification: HETAIN / Three letter code: WMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G18
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
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 12.01Clc1ccc(cc1Cl)C(C)(CCOc1ccc(Cl)c(F)c1)C(=O)O
CACTVS 3.385C[C](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7CC(CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@](CCOc1ccc(Cl)c(F)c1)(C(O)=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7C[C@](CCOc1ccc(c(c1)F)Cl)(c2ccc(c(c2)Cl)Cl)C(=O)O

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InChI

InChI 1.06InChI=1S/C17H14Cl3FO3/c1-17(16(22)23,10-2-4-12(18)14(20)8-10)6-7-24-11-3-5-13(19)15(21)9-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)/t17-/m0/s1

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InChIKey

InChI 1.06XLWZOGIPIGJOQQ-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid
OpenEye OEToolkits 2.0.7(2~{S})-4-(4-chloranyl-3-fluoranyl-phenoxy)-2-(3,4-dichlorophenyl)-2-methyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-7g18:
Crystal Structure of human FABP4 in complex with 4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid, i.e. SMILES [C@@](c1cc(c(cc1)Cl)Cl)(C(=O)O)(CCOc1cc(c(cc1)Cl)F)C with IC50=0.202 microM

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