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- ChemComp-P8H: 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: P8H
NameName: 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine

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Chemical information

Composition
Formula: C15H20BrN3O / Number of atoms: 40 / Formula weight: 338.243 / Formal charge: 0
Others

3p8h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P8H
History
Create componentOct 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / PubChem / PubChem_TPharma / 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 12.01Brc1cc(cnc1)C(=O)N3CCC(N2CCCC2)CC3
CACTVS 3.370Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3
OpenEye OEToolkits 1.7.0c1c(cncc1Br)C(=O)N2CCC(CC2)N3CCCC3

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SMILES CANONICAL

CACTVS 3.370Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3
OpenEye OEToolkits 1.7.0c1c(cncc1Br)C(=O)N2CCC(CC2)N3CCCC3

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InChI

InChI 1.03InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2

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InChIKey

InChI 1.03CQERVFFAOOUFEQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-bromopyridin-3-yl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits 1.7.0(5-bromopyridin-3-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-3p8h:
Crystal structure of L3MBTL1 (MBT repeat) in complex with a nicotinamide antagonist

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