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- ChemComp-QS5: N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QS5
NameName: N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)-5-methylfuran-2-carboxamide

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Chemical information

Composition
Formula: C26H28N2O5 / Number of atoms: 61 / Formula weight: 448.511 / Formal charge: 0
Others

5adr

Type: non-polymer / PDB classification: HETAIN / Three letter code: QS5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ADR
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)c4oc(C)cc4)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(o1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)cc4)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(o1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C26H28N2O5/c1-18-3-12-23(33-18)25(30)28-21-8-4-19(5-9-21)24(29)27-17-26(13-15-32-16-14-26)20-6-10-22(31-2)11-7-20/h3-12H,13-17H2,1-2H3,(H,27,29)(H,28,30)

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InChIKey

InChI 1.03UKLWMTAVXDIMIA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-5-methyl-furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5adr:
Crystal structure of human tankyrase 2 in complex with OD38

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