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- ChemComp-UM5: N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: UM5
NameName: N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
Synonyms: ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide

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Chemical information

Composition
Formula: C18H19N5O2 / Number of atoms: 44 / Formula weight: 337.376 / Formal charge: 0
Others

7nq8

Type: non-polymer / PDB classification: HETAIN / Three letter code: UM5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQ8
History
Create componentMar 2, 2021
Initial releaseMar 24, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OCc3ccccn3

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OCc3ccccn3

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InChI

InChI 1.03InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)

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InChIKey

InChI 1.03PXCVJESJJFPBNT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nq8:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide

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