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- ChemComp-TJO: (2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJO
NameName: (2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid

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Chemical information

Composition
Formula: C33H37ClN2O4 / Number of atoms: 77 / Formula weight: 561.111 / Formal charge: 0
Others

8dsz

Type: non-polymer / PDB classification: HETAIN / Three letter code: TJO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DSZ
History
Create componentJul 25, 2022
Initial releaseSep 7, 2022
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 12.01CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@H](C)C(=O)O)Cl)C

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InChI

InChI 1.06InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m1/s1

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InChIKey

InChI 1.06NPMSSJHJPGMEJW-IFMALSPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[5-[[5-[[(1~{R})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]propanoic acid

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PDB entries

Showing all 1 items

PDB-8dsz:
PPARg bound to partial agonist H3B-487

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