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- ChemComp-UDQ: N-[[(3R)-3-Hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: UDQ
NameName: N-[[(3R)-3-Hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
Synonyms: ~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide

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Chemical information

Composition
Formula: C24H34N6O2 / Number of atoms: 66 / Formula weight: 438.566 / Formal charge: 0
Others

7nhg

Type: non-polymer / PDB classification: HETAIN / Three letter code: UDQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NHG
History
Create componentFeb 10, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3)CN4CCCCC4)O

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SMILES CANONICAL

CACTVS 3.385CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)N2CCC[C@](C2)(CNC(=O)c3ccc(cc3)CN4CCCCC4)O

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InChI

InChI 1.03InChI=1S/C24H34N6O2/c1-25-21-14-22(28-18-27-21)30-13-5-10-24(32,17-30)16-26-23(31)20-8-6-19(7-9-20)15-29-11-3-2-4-12-29/h6-9,14,18,32H,2-5,10-13,15-17H2,1H3,(H,26,31)(H,25,27,28)/t24-/m1/s1

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InChIKey

InChI 1.03OUFLYLBALJIUPJ-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-7nhg:
Crystal structure of the human METTL3-METTL14 complex with compound ASI_M3M_041

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