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- ChemComp-UEH: (R)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-N-((3-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEH
NameName: (R)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-N-((3-hydroxy-1-(6-((3-(methylcarbamoyl)benzyl)amino)pyrimidin-4-yl)piperidin-3-yl)methyl)benzamide
Synonyms: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

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Chemical information

Composition
Formula: C34H45N7O4 / Number of atoms: 90 / Formula weight: 615.766 / Formal charge: 0
Others

7ni7

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NI7
History
Create componentFeb 11, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5cccc(c5)C(=O)NC)O)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C@@](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5cccc(c5)C(=O)NC)O)C

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InChI

InChI 1.03InChI=1S/C34H45N7O4/c1-33(2)11-14-40(15-12-33)20-25-8-9-27(28(42)17-25)32(44)37-21-34(45)10-5-13-41(22-34)30-18-29(38-23-39-30)36-19-24-6-4-7-26(16-24)31(43)35-3/h4,6-9,16-18,23,42,45H,5,10-15,19-22H2,1-3H3,(H,35,43)(H,37,44)(H,36,38,39)/t34-/m1/s1

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InChIKey

InChI 1.03HJSOUGSVWHGZMD-UUWRZZSWSA-N

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PDB entries

Showing all 1 items

PDB-7ni7:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ031

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