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- ChemComp-S9H: 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: S9H
NameName: 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

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Chemical information

Composition
Formula: C21H20N4O2 / Number of atoms: 47 / Formula weight: 360.409 / Formal charge: 0
Others

7ayh

Type: non-polymer / PDB classification: HETAIN / Three letter code: S9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AYH
History
Create componentNov 12, 2020
Initial releaseJan 13, 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 3.385COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4

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InChI

InChI 1.03InChI=1S/C21H20N4O2/c1-27-17-8-6-16(7-9-17)23-21-22-12-11-19(25-21)15-5-10-18-14(13-15)3-2-4-20(26)24-18/h5-13H,2-4H2,1H3,(H,24,26)(H,22,23,25)

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InChIKey

InChI 1.03RJPKXYNMTYJNMH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ayh:
Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c)

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