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- ChemComp-5W2: 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5W2
NameName: 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide

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Chemical information

Composition
Formula: C28H35ClFN7O3S / Number of atoms: 76 / Formula weight: 604.139 / Formal charge: 0
Others

5f63

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5W2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F63
History
Create componentDec 14, 2015
Initial releaseFeb 8, 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

CACTVS 3.385CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
OpenEye OEToolkits 2.0.4Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
OpenEye OEToolkits 2.0.4Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C28H35ClFN7O3S/c1-17-16-31-27(34-19-6-8-21(23(30)14-19)26(38)33-18-10-12-37(5)13-11-18)35-25(17)32-20-7-9-22(29)24(15-20)36-41(39,40)28(2,3)4/h6-9,14-16,18,36H,10-13H2,1-5H3,(H,33,38)(H2,31,32,34,35)

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InChIKey

InChI 1.03RBZRCEPYYVFROZ-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-5f63:
Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179

PDB-6vnl:
JAK2 JH1 in complex with SG3-179

PDB-7ko0:
Crystal structure of the second bromodomain (BD2) of human BRD4 bound to SG3-179

PDB-7lay:
Crystal structure of the first bromodomain (BD1) of human BRD3 bound to SG3-179

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