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- ChemComp-FWP: 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: FWP
NameName: 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one

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Chemical information

Composition
Formula: C23H25N3O5S / Number of atoms: 57 / Formula weight: 455.527 / Formal charge: 0
Others

6d4u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D4U
History
Create componentApr 23, 2018
Initial releaseMay 1, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C1CN(CCN1C(Cc2c(cc(OC)cc2)OC)=O)S(=O)(=O)c4c3ccncc3ccc4
CACTVS 3.385COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4

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InChI

InChI 1.03InChI=1S/C23H25N3O5S/c1-30-19-7-6-17(21(15-19)31-2)14-23(27)25-10-12-26(13-11-25)32(28,29)22-5-3-4-18-16-24-9-8-20(18)22/h3-9,15-16H,10-14H2,1-2H3

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InChIKey

InChI 1.03MEHDVSZDAVOOKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.62-(2,4-dimethoxyphenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

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PDB entries

Showing all 1 items

PDB-6d4u:
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664)

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