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- ChemComp-34U: 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}pipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34U
NameName: 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine

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Chemical information

Composition
Formula: C24H27N5O2 / Number of atoms: 58 / Formula weight: 417.503 / Formal charge: 0
Others

4qmq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QMQ
History
Create componentJun 17, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / 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)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5CCC(N)CC5
CACTVS 3.385COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
OpenEye OEToolkits 1.7.6COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N

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SMILES CANONICAL

CACTVS 3.385COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
OpenEye OEToolkits 1.7.6COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N

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InChI

InChI 1.03InChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3

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InChIKey

InChI 1.03DEEOXSOLTLIWMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
OpenEye OEToolkits 1.7.61-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine

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PDB entries

Showing all 2 items

PDB-4qmq:
MST3 in complex with CP-673451

PDB-6ble:
Crystal Structure of the Human CAMKK2B in complex with CP673451

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