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- ChemComp-9UJ: (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9UJ
NameName: (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: TUG-1375

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Chemical information

Composition
Formula: C22H19ClN2O4S / Number of atoms: 49 / Formula weight: 442.915 / Formal charge: 0
Others

8j22

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9UJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8J22
History
Create componentApr 20, 2023
Initial releaseJan 24, 2024
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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

CACTVS 3.385Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4ccccc4Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O

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InChI

InChI 1.06InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1

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InChIKey

InChI 1.06RZAMDGBOOPJHJQ-GHTZIAJQSA-N

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PDB entries

Showing all 6 items

PDB-8j22:
Cryo-EM structure of FFAR2 complex bound with TUG-1375

PDB-8y6w:
TUG-1375 and 4-CMTB-bound human FFA2 in complex with Gi

PDB-9clw:
Cryo-EM structure of Gq-coupled FFA2 in complex with TUG-1375 and 4-CMTB

PDB-9cm3:
Cryo-EM structure of Gq-coupled FFA2 in complex with TUG-1375 and compound 187

PDB-9cm7:
Cryo-EM structure of Gi-coupled FFA2 in complex with TUG-1375 and AZ-1729

PDB-9ns9:
Cryo-EM structure of Gi-coupled FFA2 in complex with TUG-1375 and compound 187

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