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- ChemComp-2YO: 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]q... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YO
NameName: 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C16H20N6O / Number of atoms: 43 / Formula weight: 312.37 / Formal charge: 0
Others

4q4p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q4P
History
Create componentApr 24, 2014
Initial releaseJul 8, 2014
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2
CACTVS 3.385O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12
OpenEye OEToolkits 1.7.6c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O

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SMILES CANONICAL

CACTVS 3.385O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12
OpenEye OEToolkits 1.7.6c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O

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InChI

InChI 1.03InChI=1S/C16H20N6O/c23-15-11-8-13-14(9-12(11)18-10-19-15)21-16(20-13)17-4-7-22-5-2-1-3-6-22/h8-10H,1-7H2,(H2,17,20,21)(H,18,19,23)

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InChIKey

InChI 1.03NFLZHTAOFKJMSG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.62-(2-piperidin-1-ylethylamino)-3,5-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-4q4p:
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(PIPERIDIN-1-YL)ETHYL]AMINO}-3,5-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

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