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- ChemComp-UY0: N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: UY0
NameName: N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide

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Chemical information

Composition
Formula: C27H35ClN6O3S / Number of atoms: 73 / Formula weight: 559.123 / Formal charge: 0
Others

8ead

Type: non-polymer / PDB classification: HETAIN / Three letter code: UY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EAD
History
Create componentAug 29, 2022
Initial releaseSep 7, 2022
External linksUniChem / ChemSpider / 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 12.01CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(OCCN2CCCC2)cc1
CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4

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InChI

InChI 1.06InChI=1S/C27H35ClN6O3S/c1-19-18-29-26(31-20-7-10-22(11-8-20)37-16-15-34-13-5-6-14-34)32-25(19)30-21-9-12-23(28)24(17-21)33-38(35,36)27(2,3)4/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H2,29,30,31,32)

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InChIKey

InChI 1.06NXXALGDHLYKANS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-8ead:
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177

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