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- ChemComp-UY2: 3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamin... -

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Basic information

EntryDatabase: PDB chemical components / ID: UY2
NameName: 3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one

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Chemical information

Composition
Formula: C26H37N7O / Number of atoms: 71 / Formula weight: 463.618 / Formal charge: 0
Others

7o0q

Type: non-polymer / PDB classification: HETAIN / Three letter code: UY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O0Q
History
Create componentMar 26, 2021
Initial releaseSep 15, 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 3.385CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC4(CCN(CC4)c5cc(ncn5)NC)NC3=O)C

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SMILES CANONICAL

CACTVS 3.385CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC4(CCN(CC4)c5cc(ncn5)NC)NC3=O)C

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InChI

InChI 1.03InChI=1S/C26H37N7O/c1-25(2)8-12-31(13-9-25)17-20-4-6-21(7-5-20)33-18-26(30-24(33)34)10-14-32(15-11-26)23-16-22(27-3)28-19-29-23/h4-7,16,19H,8-15,17-18H2,1-3H3,(H,30,34)(H,27,28,29)

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InChIKey

InChI 1.03JSLLBTAATPZHSC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7o0q:
Crystal structure of the human METTL3-METTL14 complex bound to Compound 12 (ADO_AD_066)

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