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- ChemComp-KKB: Seladelpar -

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Basic information

EntryDatabase: PDB chemical components / ID: KKB
NameName: Seladelpar

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Chemical information

Composition
Formula: C21H23F3O5S / Number of atoms: 53 / Formula weight: 444.465 / Formal charge: 0
Others

6ruy
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RUY
History
Create componentMay 30, 2019
Initial releaseAug 9, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCO[CH](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7CCOC(COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(c2)C)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(c2)C)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

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InChIKey

InChI 1.03JWHYSEDOYMYMNM-QGZVFWFLSA-N

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PDB entries

Showing all 3 items

PDB-8hun:
X-ray structure of human PPAR alpha ligand binding domain-seladelpar co-crystals obtained by cross-seeding

PDB-8huo:
X-ray structure of human PPAR delta ligand binding domain-seladelpar co-crystals obtained by co-crystallization

PDB-8hup:
X-ray structure of human PPAR gamma ligand binding domain-seladelpar-SRC1 coactivator peptide co-crystals obtained by co-crystallization

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