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- ChemComp-SY1: 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: SY1
NameName: 2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C21H21N5O / Number of atoms: 48 / Formula weight: 359.424 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SY1 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 8, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / 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#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4
CACTVS 3.341N[CH]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCCC(C4)N)C#N

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SMILES CANONICAL

CACTVS 3.341N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H](C4)N)C#N

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InChI

InChI 1.03InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1

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InChIKey

InChI 1.03OYNURZXTLNNKAP-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile
OpenEye OEToolkits 1.5.02-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-quinazolin-3-yl]methyl]benzonitrile

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PDB entries

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PDB-2onc:
Crystal structure of human DPP-4

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