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- ChemComp-UEZ: (R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperi... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEZ
NameName: (R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol
Synonyms: (3~{R})-3-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]naphthalen-1-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol

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Chemical information

Composition
Formula: C35H44N6O / Number of atoms: 86 / Formula weight: 564.763 / Formal charge: 0
Others

7nid

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NID
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 3.385CC1(C)CCN(CC1)Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc3c(c2)cccc3NCC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc3c(c2)cccc3NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C

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InChI

InChI 1.03InChI=1S/C35H44N6O/c1-34(2)15-18-40(19-16-34)23-28-12-13-30-29(20-28)10-6-11-31(30)37-24-35(42)14-7-17-41(25-35)33-21-32(38-26-39-33)36-22-27-8-4-3-5-9-27/h3-6,8-13,20-21,26,37,42H,7,14-19,22-25H2,1-2H3,(H,36,38,39)/t35-/m1/s1

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InChIKey

InChI 1.03JOOQNDNGGGWANB-PGUFJCEWSA-N

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PDB entries

Showing all 1 items

PDB-7nid:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ078

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