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- ChemComp-76Q: 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76Q
NameName: 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol

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Chemical information

Composition
Formula: C27H29N3O / Number of atoms: 60 / Formula weight: 411.539 / Formal charge: 0
Others

5t1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T1S
History
Create componentSep 7, 2016
Initial releaseMay 3, 2017
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

CACTVS 3.385CNCCCCc1c(cnc2ccc(cc12)c3cncc(O)c3)c4cc(C)cc(C)c4
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)c2cnc3ccc(cc3c2CCCCNC)c4cc(cnc4)O)C

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SMILES CANONICAL

CACTVS 3.385CNCCCCc1c(cnc2ccc(cc12)c3cncc(O)c3)c4cc(C)cc(C)c4
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)c2cnc3ccc(cc3c2CCCCNC)c4cc(cnc4)O)C

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InChI

InChI 1.03InChI=1S/C27H29N3O/c1-18-10-19(2)12-21(11-18)26-17-30-27-8-7-20(22-13-23(31)16-29-15-22)14-25(27)24(26)6-4-5-9-28-3/h7-8,10-17,28,31H,4-6,9H2,1-3H3

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InChIKey

InChI 1.03XXIAQHKXGSSEJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol

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PDB entries

Showing all 1 items

PDB-5t1s:
Irak4 kinase - compound 1 co-structure

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