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- ChemComp-AO8: [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]bo... -

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Basic information

EntryDatabase: PDB chemical components / ID: AO8
NameName: [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid

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Chemical information

Composition
Formula: C18H20BN3O4S / Number of atoms: 47 / Formula weight: 385.245 / Formal charge: 0
Others

5otg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTG
History
Create componentAug 22, 2017
Other modificationAug 24, 2017
Initial releaseSep 5, 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 3.385OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 2.0.6B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 2.0.6B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O

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InChI

InChI 1.03InChI=1S/C18H20BN3O4S/c23-19(24)17-6-2-1-4-15(17)13-21-10-11-22-27(25,26)18-7-3-5-14-12-20-9-8-16(14)18/h1-9,12,21-24H,10-11,13H2

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InChIKey

InChI 1.03KGPSPJNLVIXNTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid

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PDB entries

Showing all 3 items

PDB-5otg:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190

PDB-5ouc:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp190

PDB-6i2h:
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190

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