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- ChemComp-FWV: N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: FWV
NameName: N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide

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Chemical information

Composition
Formula: C20H18Cl2N4O3S / Number of atoms: 48 / Formula weight: 465.353 / Formal charge: 0
Others

6d4s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D4S
History
Create componentApr 23, 2018
Initial releaseMay 1, 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

ACDLabs 12.01C(=O)(Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3ccc4)(=O)=O
CACTVS 3.385Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl

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InChI

InChI 1.03InChI=1S/C20H18Cl2N4O3S/c21-16-4-2-5-17(19(16)22)24-20(27)25-9-11-26(12-10-25)30(28,29)18-6-1-3-14-13-23-8-7-15(14)18/h1-8,13H,9-12H2,(H,24,27)

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InChIKey

InChI 1.03OPIJBEYHDBKGKX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[2,3-bis(chloranyl)phenyl]-4-isoquinolin-5-ylsulfonyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6d4s:
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597)

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