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- ChemComp-3K2: 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3K2
NameName: 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid

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Chemical information

Composition
Formula: C33H29N3O5 / Number of atoms: 70 / Formula weight: 547.6 / Formal charge: 0
Others

4r6s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3K2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R6S
History
Create componentAug 28, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01[O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C
CACTVS 3.385C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C

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InChI

InChI 1.03InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m1/s1

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InChIKey

InChI 1.03IIJDFXNUWZTHIM-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
OpenEye OEToolkits 1.7.62-[4-[[2,3-dimethyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

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PDB entries

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PDB-4r6s:
Crystal structure of PPARgammma in complex with SR1663

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