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- ChemComp-NU9: N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: NU9
NameName: N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

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Chemical information

Composition
Formula: C25H21F3N4O3S / Number of atoms: 57 / Formula weight: 514.519 / Formal charge: 0
Others

3znr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZNR
History
Create componentFeb 18, 2013
Initial releaseMar 27, 2013
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCOCC5
CACTVS 3.370FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)NCC3(CCOCC3)c4scc(n4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)

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InChIKey

InChI 1.03HORXBWNTEDOVKN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
OpenEye OEToolkits 1.7.6N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

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PDB entries

Showing all 1 items

PDB-3znr:
HDAC7 bound with inhibitor TMP269

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