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- ChemComp-JVY: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JVY
NameName: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide

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Chemical information

Composition
Formula: C19H21N3O3S / Number of atoms: 47 / Formula weight: 371.453 / Formal charge: 0
Others

6mo9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MO9
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 12.01c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O
CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4

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InChI

InChI 1.03InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3

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InChIKey

InChI 1.03XPVKQQFUIYGRLM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
OpenEye OEToolkits 2.0.6~{N}-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-6mo9:
N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor

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