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- ChemComp-H4I: 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: H4I
NameName: 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C23H19F5N2O4S2 / Number of atoms: 55 / Formula weight: 546.53 / Formal charge: 0
Others

7xqe

Type: non-polymer / PDB classification: HETAIN / Three letter code: H4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XQE
History
Create componentMay 20, 2022
Initial releaseMay 31, 2023
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 3.385Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c4ccc(cc4F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c4ccc(cc4F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H19F5N2O4S2/c24-18-8-10-22(20(25)12-18)36(33,34)29-19-9-5-16-2-1-11-30(21(16)13-19)35(31,32)14-15-3-6-17(7-4-15)23(26,27)28/h3-10,12-13,29H,1-2,11,14H2

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InChIKey

InChI 1.03PMLXLBGKCCNMHT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xqe:
Crystal Structure of human RORgamma (C455E) LBD in complex with compound XY039

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