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- ChemComp-M1I: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1I
NameName: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one

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Chemical information

Composition
Formula: C23H31N3O2 / Number of atoms: 59 / Formula weight: 381.511 / Formal charge: 0
Others

8ag2

Type: non-polymer / PDB classification: HETAIN / Three letter code: M1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AG2
History
Create componentJul 20, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 31, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4CCN(CC4)C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4CCN(CC4)C)C)C

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InChI

InChI 1.06InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3

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InChIKey

InChI 1.06ASRLBLHATMXGPC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ag2:
Crystal structure of the BPTF bromodomain in complex with BI-7190

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