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- ChemComp-EKP: 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: EKP
NameName: 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid

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Chemical information

Composition
Formula: C33H36N2O3 / Number of atoms: 74 / Formula weight: 508.651 / Formal charge: 0
Others

6c5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EKP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C5T
History
Create componentJan 18, 2018
Initial releaseAug 1, 2018
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 12.01C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5
OpenEye OEToolkits 2.0.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5
OpenEye OEToolkits 2.0.6Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1

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InChIKey

InChI 1.03DVWSHWWLAFDNHD-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
OpenEye OEToolkits 2.0.62-[4-[[5-[[(1~{R})-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]phenyl]-2-methyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6c5t:
PPARg LBD bound to SR11023

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