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- ChemComp-538: 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 538
NameName: 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid

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Chemical information

Composition
Formula: C34H32N2O3 / Number of atoms: 71 / Formula weight: 516.629 / Formal charge: 0
Others

3kmg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 538 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KMG
History
Create componentDec 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 3.352CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.352CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
OpenEye OEToolkits 1.7.0CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C

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InChI

InChI 1.03InChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1

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InChIKey

InChI 1.03GAGNYMUXGIUCTR-HKBQPEDESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3kmg:
The X-ray Crystal Structure of PPAR-gamma in Complex with an Indole Derivative Modulator, GSK538, and an SRC-1 Peptide

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