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- ChemComp-9LQ: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9LQ
NameName: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid

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Chemical information

Composition
Formula: C21H24BN3O4S / Number of atoms: 54 / Formula weight: 425.309 / Formal charge: 0
Others

5o5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O5M
History
Create componentJun 2, 2017
Initial releaseJun 13, 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)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O

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InChI

InChI 1.03InChI=1S/C21H24BN3O4S/c26-22(27)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)30(28,29)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-27H,4,11-14,16H2

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InChIKey

InChI 1.03QFOWOOVTQLNTIX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid

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PDB entries

Showing all 6 items

PDB-5o5m:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp117

PDB-5ol3:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp117

PDB-5ot3:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117

PDB-6egw:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117

PDB-6i2b:
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117

PDB-6i2d:
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp117

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