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- ChemComp-HBW: (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromet... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBW
NameName: (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C26H22Cl2F3N5O4S / Number of atoms: 63 / Formula weight: 628.45 / Formal charge: 0
Others

6q2w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q2W
History
Create componentDec 3, 2018
Initial releaseMay 29, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
OpenEye OEToolkits 2.0.6CNC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
OpenEye OEToolkits 2.0.6CNC(=O)[C@@H]1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1

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InChIKey

InChI 1.03YPZVBDHGFDAMKP-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-6q2w:
Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist

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