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- ChemComp-W9B: (2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9B
NameName: (2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

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Chemical information

Composition
Formula: C17H23F3O4 / Number of atoms: 47 / Formula weight: 348.357 / Formal charge: 0
Others

7fyq

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYQ
History
Create componentMay 9, 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 12.01OC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)(C(=O)O)C(F)(F)F
CACTVS 3.385CC(C)(C)c1cc(c(O)c(c1)[C](O)(C(O)=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)(F)F)O)O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc(c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(=O)O)(C(F)(F)F)O

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InChI

InChI 1.06InChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1

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InChIKey

InChI 1.06ZEMDUTKBHNQQIG-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-(3,5-di~{tert}-butyl-2-oxidanyl-phenyl)-3,3,3-tris(fluoranyl)-2-oxidanyl-propanoic acid

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PDB entries

Showing all 2 items

PDB-7fyq:
Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid, i.e. SMILES [C@@](c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)(C(F)(F)F)(C(=O)O)O with IC50=0.202 microM

PDB-7g1h:
Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid, i.e. SMILES [C@@](c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)(C(F)(F)F)(C(=O)O)O with IC50=0.202 microM

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