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- ChemComp-33T: 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 33T
NameName: 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide

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Chemical information

Composition
Formula: C19H18ClF4N3O3S / Number of atoms: 49 / Formula weight: 479.876 / Formal charge: 0
Others

3h6k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H6K
History
Create componentMay 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / PubChem / PubChem_TPharma / 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 10.04O=C(N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F)cc2)C(F)(F)F)CC3)C
CACTVS 3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
OpenEye OEToolkits 1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1

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InChIKey

InChI 1.03OMWNFYWEMXUREB-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
OpenEye OEToolkits 1.5.03-chloro-4-[(1S,2R,4S)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-piperazin-1-yl]sulfonyl-benzamide

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PDB entries

Showing all 1 items

PDB-3h6k:
Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Ortho-chlro-sulfonyl-piperazine Inhibitor

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