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- ChemComp-JWD: 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: JWD
NameName: 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline

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Chemical information

Composition
Formula: C19H17N3O2 / Number of atoms: 41 / Formula weight: 319.357 / Formal charge: 0
Others

6mo8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JWD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MO8
History
Create componentOct 5, 2018
Initial releaseJan 23, 2019
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

ACDLabs 12.01c1c(cc3c(c1c2c(noc2C)C)cccn3)c4c(noc4C)C
CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C

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InChI

InChI 1.03InChI=1S/C19H17N3O2/c1-10-18(12(3)23-21-10)14-8-16(19-11(2)22-24-13(19)4)15-6-5-7-20-17(15)9-14/h5-9H,1-4H3

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InChIKey

InChI 1.03FMFYPUWWJKSKRP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
OpenEye OEToolkits 2.0.64-[5-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-6mo8:
N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor

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