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- ChemComp-V9T: 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9T
NameName: 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

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Chemical information

Composition
Formula: C28H38N6O3 / Number of atoms: 75 / Formula weight: 506.64 / Formal charge: 0
Others

7oej

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OEJ
History
Create componentMay 3, 2021
Modify nameOct 2, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / 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 3.385CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O)CN4CC5(C4C6CC6)CCC5)O

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SMILES CANONICAL

CACTVS 3.385CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)cc3O)C2
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)N2CCC[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H]4C6CC6)CCC5)O

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InChI

InChI 1.03InChI=1S/C28H38N6O3/c1-29-23-13-24(32-18-31-23)33-11-3-10-28(37,17-33)15-30-26(36)21-7-4-19(12-22(21)35)14-34-16-27(8-2-9-27)25(34)20-5-6-20/h4,7,12-13,18,20,25,35,37H,2-3,5-6,8-11,14-17H2,1H3,(H,30,36)(H,29,31,32)/t25-,28+/m0/s1

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InChIKey

InChI 1.03JWBZACHWPMPYIU-LBNVMWSVSA-N

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PDB entries

Showing all 1 items

PDB-7oej:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ090

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