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- ChemComp-4CV: 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(mo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CV
NameName: 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C17H19BrN6O3S / Number of atoms: 47 / Formula weight: 467.34 / Formal charge: 0
Others

4yff

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YFF
History
Create componentFeb 28, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c2(N1CCOCC1)ccc(S(NC)(=O)=O)cc2Nc4c3c(Br)cnc3ncn4
CACTVS 3.385CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1
OpenEye OEToolkits 1.9.2CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1
OpenEye OEToolkits 1.9.2CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)

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InChIKey

InChI 1.03IMXJHHQPHUBYBA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.9.23-[(5-bromanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-yl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4yff:
TNNI3K complexed with inhibitor 2

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