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- ChemComp-GJ2: 4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJ2
NameName: 4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

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Chemical information

Composition
Formula: C18H17F3N2O4S2 / Number of atoms: 46 / Formula weight: 446.464 / Formal charge: 0
Others

6ho3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HO3
History
Create componentSep 17, 2018
Initial releaseDec 26, 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 3.385FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H17F3N2O4S2/c19-18(20,21)12-14-23-29(26,27)17-10-8-15(9-11-17)5-4-13-22-28(24,25)16-6-2-1-3-7-16/h1-3,6-11,22-23H,12-14H2

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InChIKey

InChI 1.03YOHZJJJIFGXOPP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6ho3:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM43265

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