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- ChemComp-UEQ: 4-[[(3R)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEQ
NameName: 4-[[(3R)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
Synonyms: 4-[[(3~{R})-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-~{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: C34H42N6O2 / Number of atoms: 84 / Formula weight: 566.736 / Formal charge: 0
Others

7nia

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NIA
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)[CH]5C7CC7)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5C7CC7)CCC6)O

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SMILES CANONICAL

CACTVS 3.385O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)[C@H]5C7CC7)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4)CN5CC6([C@H]5C7CC7)CCC6)O

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InChI

InChI 1.03InChI=1S/C34H42N6O2/c41-32(28-10-8-26(9-11-28)20-40-22-33(14-4-15-33)31(40)27-12-13-27)36-21-34(42)16-5-17-39(23-34)30-18-29(37-24-38-30)35-19-25-6-2-1-3-7-25/h1-3,6-11,18,24,27,31,42H,4-5,12-17,19-23H2,(H,36,41)(H,35,37,38)/t31-,34-/m1/s1

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InChIKey

InChI 1.03OWDBESCKAVDZRB-QIKUIUABSA-N

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PDB entries

Showing all 1 items

PDB-7nia:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ059a

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