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- ChemComp-S05: 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: S05
NameName: 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone

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Chemical information

Composition
Formula: C18H22N4O / Number of atoms: 45 / Formula weight: 310.393 / Formal charge: 0
Others

3qqp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QQP
History
Create componentFeb 18, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4
CACTVS 3.370O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]4

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SMILES CANONICAL

CACTVS 3.370O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]4

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InChI

InChI 1.03InChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20)

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InChIKey

InChI 1.03UTSIHHDNMUZNMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
OpenEye OEToolkits 1.7.03,4-dihydro-2H-quinolin-1-yl-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-3qqp:
Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Urea Inhibitor

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