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- ChemComp-C6X: 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azep... -

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Basic information

EntryDatabase: PDB chemical components / ID: C6X
NameName: 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide

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Chemical information

Composition
Formula: C23H18N4O2 / Number of atoms: 47 / Formula weight: 382.415 / Formal charge: 0
Others

6jj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JJ5
History
Create componentApr 12, 2019
Initial releaseFeb 26, 2020
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 3.385CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23
OpenEye OEToolkits 2.0.6CN1C2=Cc3cccnc3N(c4c2c(ccc4)C1=O)Cc5cccc(c5)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23
OpenEye OEToolkits 2.0.6CN1C2=Cc3cccnc3N(c4c2c(ccc4)C1=O)Cc5cccc(c5)C(=O)N

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InChI

InChI 1.03InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28)

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InChIKey

InChI 1.03LLURIYDBKUPAAA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jj5:
BRD4 in complex with 259

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