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- ChemComp-4OF: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4OF
NameName: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide

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Chemical information

Composition
Formula: C27H31ClF4N6O2S / Number of atoms: 72 / Formula weight: 615.086 / Formal charge: 0
Others

7rem

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4OF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7REM
History
Create componentJul 13, 2021
Initial releaseJul 21, 2021
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 12.01CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)c(cn2)C(F)(F)F)cc1F
CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H31ClF4N6O2S/c1-26(2,3)41(39,40)37-23-14-18(6-8-21(23)28)34-24-20(27(30,31)32)15-33-25(36-24)35-17-5-7-19(22(29)13-17)16-9-11-38(4)12-10-16/h5-8,13-16,37H,9-12H2,1-4H3,(H2,33,34,35,36)

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InChIKey

InChI 1.03RIEIAXRFOGZDDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-7rem:
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050

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