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- ChemComp-6RB: 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RB
NameName: 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C28H30N4O3 / Number of atoms: 65 / Formula weight: 470.563 / Formal charge: 0
Others

5l8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L8A
History
Create componentJun 7, 2016
Initial releaseMar 8, 2017
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(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15
OpenEye OEToolkits 2.0.5COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NCc5ccccc5)C3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15
OpenEye OEToolkits 2.0.5COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NCc5ccccc5)C3

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InChI

InChI 1.03InChI=1S/C28H30N4O3/c1-35-26-12-11-21(22-9-5-6-10-23(22)26)18-31-14-13-25-24(19-31)27(30-32(25)15-16-33)28(34)29-17-20-7-3-2-4-8-20/h2-12,33H,13-19H2,1H3,(H,29,34)

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InChIKey

InChI 1.03ZHTGDAFDEHXYSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5l8a:
Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases.

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