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- ChemComp-CTU: 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: CTU
NameName: 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one

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Chemical information

Composition
Formula: C29H22ClFN4O3 / Number of atoms: 60 / Formula weight: 528.961 / Formal charge: 0
Others

6k0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CTU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K0T
History
Create componentMay 15, 2019
Initial releaseOct 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27
OpenEye OEToolkits 2.0.7CC(=C1c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC(=O)N7

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SMILES CANONICAL

CACTVS 3.385CC(/C1=NOC(=O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc\27
OpenEye OEToolkits 2.0.7C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7

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InChI

InChI 1.03InChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+

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InChIKey

InChI 1.03YMJQPWIALYBIJM-MFKUBSTISA-N

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PDB entries

Showing all 1 items

PDB-6k0t:
Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-17

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