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- ChemComp-HY7: 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: HY7
NameName: 8-bromanyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-D]pyrimidin-4-one

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Chemical information

Composition
Formula: C16H17BrN4O2 / Number of atoms: 40 / Formula weight: 377.236 / Formal charge: 0
Others

4alw

Type: non-polymer / Three letter code: HY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ALW
History
Create componentMar 5, 2012
Initial releaseJan 11, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2)cc4
CACTVS 3.385CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br

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InChI

InChI 1.03InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)

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InChIKey

InChI 1.03OOINHKLROPYETD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-bromo-2-[(4-methylpiperazin-1-yl)methyl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.28-bromanyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4alw:
Benzofuropyrimidinone Inhibitors of Pim-1

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