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- ChemComp-R9P: 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: R9P
NameName: 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C22H20BrClN4O2 / Number of atoms: 50 / Formula weight: 487.777 / Formal charge: 0
Others

4alv

Type: non-polymer / PDB classification: HETAIN / Three letter code: R9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ALV
History
Create componentMar 5, 2012
Initial releaseJan 11, 2013
Other modificationApr 28, 2014
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 12.01Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4
CACTVS 3.370Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
OpenEye OEToolkits 1.7.6c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br

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SMILES CANONICAL

CACTVS 3.370Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
OpenEye OEToolkits 1.7.6c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br

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InChI

InChI 1.03InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)

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InChIKey

InChI 1.03RUIXFIILMZVAAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.68-bromanyl-2-[2-chloranyl-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4alv:
Benzofuropyrimidinone Inhibitors of Pim-1

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