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- ChemComp-UXW: 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: UXW
NameName: 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

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Chemical information

Composition
Formula: C32H42N8O / Number of atoms: 83 / Formula weight: 554.729 / Formal charge: 0
Others

7o0l

Type: non-polymer / PDB classification: HETAIN / Three letter code: UXW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O0L
History
Create componentMar 26, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC1(C)CCN(CC1)Cc2ccc(cn2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cn2)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NCc6ccccc6)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(cn2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cn2)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NCc6ccccc6)C

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InChI

InChI 1.03InChI=1S/C32H42N8O/c1-31(2)10-14-38(15-11-31)21-26-8-9-27(20-33-26)40-22-30(41)37-32(23-40)12-16-39(17-13-32)29-18-28(35-24-36-29)34-19-25-6-4-3-5-7-25/h3-9,18,20,24H,10-17,19,21-23H2,1-2H3,(H,37,41)(H,34,35,36)

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InChIKey

InChI 1.03LSPKIAXMFJWAHQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7o0l:
Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093)

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