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- ChemComp-XGH: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XGH
NameName: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

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Chemical information

Composition
Formula: C23H23F7N2O5S2 / Number of atoms: 62 / Formula weight: 604.558 / Formal charge: 0
Others

6bn6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XGH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BN6
History
Create componentNov 17, 2017
Initial releaseDec 20, 2017
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 12.01FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F
CACTVS 3.385CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O

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InChI

InChI 1.03InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1

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InChIKey

InChI 1.03XUCORPNQMQOUMD-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
OpenEye OEToolkits 2.0.62-[(2~{S})-4-(4-fluorophenyl)sulfonyl-7-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]-2,3-dihydro-1,4-benzothiazin-2-yl]-~{N}-(2-methyl-2-oxidanyl-propyl)ethanamide

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PDB entries

Showing all 2 items

PDB-6bn6:
IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS

PDB-6bns:
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES

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