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- ChemComp-RG7: 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: RG7
NameName: 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

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Chemical information

Composition
Formula: C23H26Cl2F4N4O5S2 / Number of atoms: 66 / Formula weight: 649.506 / Formal charge: 0
Others

6vsw

Type: non-polymer / PDB classification: HETAIN / Three letter code: RG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VSW
History
Create componentFeb 12, 2020
Initial releaseMay 13, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c3(c1c(nc(C(=O)NCC(C)(C)O)s1)C(N2CCC(CC2)F)=O)c(Cl)c(c(cc3)S(NC(C)C(F)(F)F)(=O)=O)Cl
CACTVS 3.385C[CH](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F

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InChI

InChI 1.03InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1

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InChIKey

InChI 1.03VZRCTKJCGGBKBW-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
OpenEye OEToolkits 2.0.75-[2,3-bis(chloranyl)-4-[[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]sulfamoyl]phenyl]-4-(4-fluoranylpiperidin-1-yl)carbonyl-~{N}-(2-methyl-2-oxidanyl-propyl)-1,3-thiazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6vsw:
Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt

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