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- ChemComp-VB2: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: VB2
NameName: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

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Chemical information

Composition
Formula: C26H38N6O3 / Number of atoms: 73 / Formula weight: 482.618 / Formal charge: 0
Others

7oee

Type: non-polymer / PDB classification: HETAIN / Three letter code: VB2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OEE
History
Create componentMay 4, 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 3.385CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O)C

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SMILES CANONICAL

CACTVS 3.385CNc1cc(ncn1)N2CCC[C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@]3(CCCN(C3)c4cc(ncn4)NC)O)C

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InChI

InChI 1.03InChI=1S/C26H38N6O3/c1-25(2)8-11-31(12-9-25)15-19-5-6-20(21(33)13-19)24(34)28-16-26(35)7-4-10-32(17-26)23-14-22(27-3)29-18-30-23/h5-6,13-14,18,33,35H,4,7-12,15-17H2,1-3H3,(H,28,34)(H,27,29,30)/t26-/m0/s1

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InChIKey

InChI 1.03BEGALFNTKBNFJE-SANMLTNESA-N

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PDB entries

Showing all 1 items

PDB-7oee:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ019b

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