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

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Basic information

EntryDatabase: PDB chemical components / ID: BVZ
NameName: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide

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Chemical information

Composition
Formula: C21H25BN3O5S / Number of atoms: 56 / Formula weight: 442.316 / Formal charge: -1
Others

6ert

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ERT
History
Create componentOct 19, 2017
Initial releaseOct 31, 2018
Other modificationOct 18, 2019
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 3.385O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.7[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.7[B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O

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InChI

InChI 1.03InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1

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InChIKey

InChI 1.03YYSAOPAIYRFUMM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ert:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117

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