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- ChemComp-3QQ: N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QQ
NameName: N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide

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Chemical information

Composition
Formula: C22H31FN4O4S2 / Number of atoms: 64 / Formula weight: 498.634 / Formal charge: 0
Others

4wlb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WLB
History
Create componentOct 8, 2014
Initial releaseNov 12, 2014
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 12.01O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)CC(C)C)CC3)C
CACTVS 3.385CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2
OpenEye OEToolkits 1.9.2CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2
OpenEye OEToolkits 1.9.2CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)

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InChIKey

InChI 1.03AUXZRHVPMQIECB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
OpenEye OEToolkits 1.9.2N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide

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PDB entries

Showing all 1 items

PDB-4wlb:
Crystal structure of RORc in complex with a partial inverse agonist compound

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