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- ChemComp-8O8: ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8O8
NameName: ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide

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Chemical information

Composition
Formula: C22H23N3O / Number of atoms: 49 / Formula weight: 345.438 / Formal charge: 0
Others

5n5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8O8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N5M
History
Create componentFeb 14, 2017
Initial releaseMar 7, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[CH]4CCNC4
OpenEye OEToolkits 2.0.6CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3C4CCNC4

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[C@H]4CCNC4
OpenEye OEToolkits 2.0.6CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3[C@H]4CCNC4

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InChI

InChI 1.03InChI=1S/C22H23N3O/c1-25(15-18-6-4-5-16-13-24-12-10-19(16)18)22(26)21-8-3-2-7-20(21)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14-15H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03PLZFYNSGOVXYDD-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide

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PDB entries

Showing all 1 items

PDB-5n5m:
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and (R)-3-(2-((isoquinolin-5-ylmethyl)(methyl)carbamoyl)phenyl)pyrrolidin-1-ium

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