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- ChemComp-KZZ: 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naph... -

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Basic information

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

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Chemical information

Composition
Formula: C32H33N5O2 / Number of atoms: 72 / Formula weight: 519.637 / Formal charge: 0
Others

5mpu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MPU
History
Create componentDec 19, 2016
Initial releaseMar 15, 2017
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(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6)C3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6)C3

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InChI

InChI 1.03InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)

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InChIKey

InChI 1.03WADXPVUOGGMXPD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

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PDB entries

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PDB-5n8v:
Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases.

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