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- ChemComp-UZ2: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(m... -

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Basic information

EntryDatabase: PDB chemical components / ID: UZ2
NameName: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

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Chemical information

Composition
Formula: C28H41N7O / Number of atoms: 77 / Formula weight: 491.671 / Formal charge: 0
Others

7o2h

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2H
History
Create componentMar 30, 2021
Initial releaseSep 15, 2021
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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(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C

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SMILES CANONICAL

CACTVS 3.385CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C

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InChI

InChI 1.03InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31)

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InChIKey

InChI 1.03QIXCWPPRGHCUNI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7o2h:
Crystal structure of the human METTL3-METTL14 complex bound to Compound 13 (ADO_AD_091)

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