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- ChemComp-RUM: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUM
NameName: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C17H18BrN5O / Number of atoms: 42 / Formula weight: 388.262 / Formal charge: 0
Others

3g0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RUM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G0G
History
Create componentFeb 3, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2
CACTVS 3.341N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N

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SMILES CANONICAL

CACTVS 3.341N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N

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InChI

InChI 1.03InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1

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InChIKey

InChI 1.03GGCILSXUAHLDMF-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
OpenEye OEToolkits 1.5.02-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxo-pyrimidin-1-yl]methyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-3g0g:
Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3

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