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- ChemComp-GON: 1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]pip... -

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Basic information

EntryDatabase: PDB chemical components / ID: GON
NameName: 1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C23H26N4O3 / Number of atoms: 56 / Formula weight: 406.478 / Formal charge: 0
Others

6hs4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GON / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HS4
History
Create componentOct 1, 2018
Initial releaseFeb 27, 2019
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)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N

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InChI

InChI 1.03InChI=1S/C23H26N4O3/c24-23(29)17-8-10-27(11-9-17)12-13-30-18-6-7-19(21(28)14-18)22-20(15-25-26-22)16-4-2-1-3-5-16/h1-7,14-15,17,28H,8-13H2,(H2,24,29)(H,25,26)

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InChIKey

InChI 1.03PYIQTHALSLWYHD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hs4:
Crystal structure of Ebolavirus glycoprotein in complex with inhibitor 118

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