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- ChemComp-B4Z: ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: B4Z
NameName: ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide

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Chemical information

Composition
Formula: C18H19N3O2S / Number of atoms: 43 / Formula weight: 341.427 / Formal charge: 0
Others

6eh3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EH3
History
Create componentSep 13, 2017
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / ZINC / 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=[S](=O)(NCCNCc1ccccc1)c2cccc3cnccc23
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3

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SMILES CANONICAL

CACTVS 3.385O=[S](=O)(NCCNCc1ccccc1)c2cccc3cnccc23
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3

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InChI

InChI 1.03InChI=1S/C18H19N3O2S/c22-24(23,18-8-4-7-16-14-19-10-9-17(16)18)21-12-11-20-13-15-5-2-1-3-6-15/h1-10,14,20-21H,11-13H2

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InChIKey

InChI 1.03ZTJCSTLGCMXYAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-6eh3:
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190

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