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- ChemComp-M2O: [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: M2O
NameName: [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium

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Chemical information

Composition
Formula: C19H27N2O3 / Number of atoms: 51 / Formula weight: 331.429 / Formal charge: 1
Others

8ahc

Type: non-polymer / PDB classification: HETAIN / Three letter code: M2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AHC
History
Create componentJul 21, 2022
Modify chargeAug 13, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 21, 2023
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 3.385COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
OpenEye OEToolkits 2.0.7CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
OpenEye OEToolkits 2.0.7CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC

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InChI

InChI 1.06InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1

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InChIKey

InChI 1.06GQTWFQWDINXZPP-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-8ahc:
Crystal structure of the BRD9 bromodomain with BI-7189

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