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- ChemComp-UL7: 1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}pip... -

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Basic information

EntryDatabase: PDB chemical components / ID: UL7
NameName: 1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol]

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Chemical information

Composition
Formula: C17H24BrClN2O2 / Number of atoms: 47 / Formula weight: 403.742 / Formal charge: 0
Others

5aba

Type: non-polymer / PDB classification: HETAIN / Three letter code: UL7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ABA
History
Create componentAug 4, 2015
Initial releaseDec 16, 2015
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 3.385OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O
OpenEye OEToolkits 1.7.6c1c(cc(c(c1CN2CCC(CC2)N3CCC(CC3)O)O)Br)Cl

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SMILES CANONICAL

CACTVS 3.385OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O
OpenEye OEToolkits 1.7.6c1c(cc(c(c1CN2CCC(CC2)N3CCC(CC3)O)O)Br)Cl

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InChI

InChI 1.03InChI=1S/C17H24BrClN2O2/c18-16-10-13(19)9-12(17(16)23)11-20-5-1-14(2-6-20)21-7-3-15(22)4-8-21/h9-10,14-15,22-23H,1-8,11H2

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InChIKey

InChI 1.03UPKDBIXMTVKMCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-[1-[(3-bromanyl-5-chloranyl-2-oxidanyl-phenyl)methyl]piperidin-4-yl]piperidin-4-ol

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PDB entries

Showing all 1 items

PDB-5aba:
Structure of the p53 cancer mutant Y220C with bound small-molecule stabilizer PhiKan5149

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