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- ChemComp-3SN: N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzene... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SN
NameName: N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide

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Chemical information

Composition
Formula: C23H28FN3O3S / Number of atoms: 59 / Formula weight: 445.55 / Formal charge: 0
Others

4wpf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WPF
History
Create componentOct 20, 2014
Initial releaseJan 14, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

ACDLabs 12.01O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
OpenEye OEToolkits 1.9.2CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
OpenEye OEToolkits 1.9.2CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3

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InChIKey

InChI 1.03PIGCNHMXDYACOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
OpenEye OEToolkits 1.9.2N-cyclobutyl-N-[[4-(4-ethanoylpiperazin-1-yl)-2-fluoranyl-phenyl]methyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4wpf:
Crystal structure of RORc in complex with a phenyl sulfonamide agonist

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