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- ChemComp-A8R: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: A8R
NameName: (2S)-2-{5-[(5-{[(1S)-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
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: A8R / Ideal coordinates details: Corina
History
Create componentNov 8, 2021
Initial releaseDec 28, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

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 1.03InChI=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-/m0/s1

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InChIKey

InChI 1.03NPMSSJHJPGMEJW-UNMCSNQZSA-N

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SYSTEMATIC NAME

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

PDB-7sqa:
PPAR gamma LBD bound to SR10221 and SMRT corepressor motif

PDB-7sqb:
PPAR gamma LBD bound to Inverse Agonist SR10221

PDB-8b8x:
Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist

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