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- ChemComp-QNS: N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: QNS
NameName: N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide

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Chemical information

Composition
Formula: C25H25ClN2O5 / Number of atoms: 58 / Formula weight: 468.929 / Formal charge: 0
Others

5ads

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QNS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ads
History
Create componentAug 24, 2015
Initial releaseJan 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3Cl
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)c4ccco4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3Cl
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)c4ccco4

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InChI

InChI 1.03InChI=1S/C25H25ClN2O5/c1-31-19-7-4-17(5-8-19)25(10-13-32-14-11-25)16-27-23(29)20-9-6-18(15-21(20)26)28-24(30)22-3-2-12-33-22/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,29)(H,28,30)

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InChIKey

InChI 1.03PFKDFLVWKSDYJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide

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PDB entries

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PDB-5ads:
Crystal structure of human tankyrase 2 in complex with OD39

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