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- ChemComp-UEW: N-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEW
NameName: N-(((R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-(((S)-1-isopropyl-2-azaspiro[3.3]heptan-2-yl)methyl)benzamide
Synonyms: ~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]-4-[[(3~{S})-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide

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Chemical information

Composition
Formula: C34H44N6O2 / Number of atoms: 86 / Formula weight: 568.752 / Formal charge: 0
Others

7ni9

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NI9
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 3.385CC(C)[CH]1N(Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)CN1Cc3ccc(cc3)C(=O)NCC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1N(Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4)CC16CCC6
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(cc3)C(=O)NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O

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InChI

InChI 1.03InChI=1S/C34H44N6O2/c1-25(2)31-33(14-6-15-33)22-40(31)20-27-10-12-28(13-11-27)32(41)36-21-34(42)16-7-17-39(23-34)30-18-29(37-24-38-30)35-19-26-8-4-3-5-9-26/h3-5,8-13,18,24-25,31,42H,6-7,14-17,19-23H2,1-2H3,(H,36,41)(H,35,37,38)/t31-,34+/m0/s1

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InChIKey

InChI 1.03HVTLFMVGWJQMMA-AFPLUKJUSA-N

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PDB entries

Showing all 1 items

PDB-7ni9:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ058

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