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- ChemComp-EGH: (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: EGH
NameName: (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one

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Chemical information

Composition
Formula: C18H17BrFNO4 / Number of atoms: 42 / Formula weight: 410.234 / Formal charge: 0
Others

6g0f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EGH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G0F
History
Create componentMar 18, 2018
Initial releaseJan 8, 2020
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385COc1cc2NC(=O)C[CH](c3cc(Br)ccc3F)c2c(OC)c1OC
OpenEye OEToolkits 2.0.6COc1cc2c(c(c1OC)OC)C(CC(=O)N2)c3cc(ccc3F)Br

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SMILES CANONICAL

CACTVS 3.385COc1cc2NC(=O)C[C@@H](c3cc(Br)ccc3F)c2c(OC)c1OC
OpenEye OEToolkits 2.0.6COc1cc2c(c(c1OC)OC)[C@@H](CC(=O)N2)c3cc(ccc3F)Br

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InChI

InChI 1.03InChI=1S/C18H17BrFNO4/c1-23-14-8-13-16(18(25-3)17(14)24-2)11(7-15(22)21-13)10-6-9(19)4-5-12(10)20/h4-6,8,11H,7H2,1-3H3,(H,21,22)/t11-/m0/s1

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InChIKey

InChI 1.03PWBKGPVHXOKOOE-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-6g0f:
BRD4 (BD1) in complex with docking-derived ligand

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