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- ChemComp-UEE: (R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEE
NameName: (R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide
Synonyms: 4-(2-azaspiro[3.3]heptan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

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Chemical information

Composition
Formula: C31H38N6O2 / Number of atoms: 77 / Formula weight: 526.672 / Formal charge: 0
Others

7ni8

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NI8
History
Create componentFeb 11, 2021
Initial releaseOct 20, 2021
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 3.385O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)C5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCC6)O

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SMILES CANONICAL

CACTVS 3.385O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)C5)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCC6)O

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InChI

InChI 1.03InChI=1S/C31H38N6O2/c38-29(26-10-8-25(9-11-26)18-36-20-30(21-36)12-4-13-30)33-19-31(39)14-5-15-37(22-31)28-16-27(34-23-35-28)32-17-24-6-2-1-3-7-24/h1-3,6-11,16,23,39H,4-5,12-15,17-22H2,(H,33,38)(H,32,34,35)/t31-/m1/s1

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InChIKey

InChI 1.03YYXDDEFPSYEFQV-WJOKGBTCSA-N

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PDB entries

Showing all 2 items

PDB-7ni8:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ040a

PDB-7oeg:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ040b

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