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- ChemComp-OSQ: (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoran... -

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Basic information

EntryDatabase: PDB chemical components / ID: OSQ
NameName: (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide

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Chemical information

Composition
Formula: C22H24F2N4O2 / Number of atoms: 54 / Formula weight: 414.448 / Formal charge: 0
Others

6yil

Type: non-polymer / PDB classification: HETAIN / Three letter code: OSQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YIL
History
Create componentApr 1, 2020
Initial releaseApr 15, 2020
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

CACTVS 3.385C[CH]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34
OpenEye OEToolkits 2.0.7CC1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F

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InChI

InChI 1.03InChI=1S/C22H24F2N4O2/c1-14-20(29)27-17-9-4-8-16(19(17)26-14)21(30)25-12-22(23,24)13-28-11-5-7-15-6-2-3-10-18(15)28/h2-4,6,8-10,14,26H,5,7,11-13H2,1H3,(H,25,30)(H,27,29)/t14-/m1/s1

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InChIKey

InChI 1.03HTEQIZSWLJNYLH-CQSZACIVSA-N

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PDB entries

Showing all 2 items

PDB-6yik:
Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand

PDB-6yil:
Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand

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