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- ChemComp-EGW: 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: EGW
NameName: 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide

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Chemical information

Composition
Formula: C25H23FN2O3 / Number of atoms: 54 / Formula weight: 418.46 / Formal charge: 0
Others

6g0w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G0W
History
Create componentMar 20, 2018
Initial releaseMay 23, 2018
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 3.385NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(CC3)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(CC3)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C25H23FN2O3/c26-21-8-4-17(5-9-21)18-12-14-28(15-13-18)25(30)20-2-1-3-23(16-20)31-22-10-6-19(7-11-22)24(27)29/h1-11,16,18H,12-15H2,(H2,27,29)

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InChIKey

InChI 1.03GKQVMMKXPPAKMY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide

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PDB entries

Showing all 1 items

PDB-6g0w:
Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor MCD72

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