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- ChemComp-A95: N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)fur... -

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Basic information

EntryDatabase: PDB chemical components / ID: A95
NameName: N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide
Synonyms: JW55 Inhibitor

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Chemical information

Composition
Formula: C25H26N2O5 / Number of atoms: 58 / Formula weight: 434.484 / Formal charge: 0
Others

5adq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ADQ
History
Create componentAug 24, 2015
Initial releaseJan 13, 2016
Modify synonymsJun 5, 2020
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

CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4

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InChI

InChI 1.03InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)

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InChIKey

InChI 1.03ZJZWZIXSGNFWQQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5adq:
Crystal structure of human tankyrase 2 in complex with JW55

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