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- ChemComp-8C1: 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8C1
NameName: 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide

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Chemical information

Composition
Formula: C18H23N3O3 / Number of atoms: 47 / Formula weight: 329.394 / Formal charge: 0
Others

5uis

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8C1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UIS
History
Create componentJan 18, 2017
Modify formulaMay 12, 2017
Initial releaseMay 24, 2017
Other modificationJun 1, 2020
External linksUniChem / ChemSpider / 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 12.01c21cc(OC(C)C)c(cc1nccc2OC3CCCNC3)C(N)=O
CACTVS 3.385CC(C)Oc1cc2c(O[CH]3CCCNC3)ccnc2cc1C(N)=O
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2cc1C(=O)N)OC3CCCNC3

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2cc1C(=O)N)O[C@@H]3CCCNC3

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InChI

InChI 1.03InChI=1S/C18H23N3O3/c1-11(2)23-17-9-13-15(8-14(17)18(19)22)21-7-5-16(13)24-12-4-3-6-20-10-12/h5,7-9,11-12,20H,3-4,6,10H2,1-2H3,(H2,19,22)/t12-/m1/s1

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InChIKey

InChI 1.03WFDCRJQKOODGGI-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
OpenEye OEToolkits 2.0.64-[(3~{R})-piperidin-3-yl]oxy-6-propan-2-yloxy-quinoline-7-carboxamide

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PDB entries

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PDB-5uis:
Crystal structure of IRAK4 in complex with compound 12

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