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- ChemComp-8LW: 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]iso... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8LW
NameName: 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

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Chemical information

Composition
Formula: C22H17N3O3 / Number of atoms: 45 / Formula weight: 371.389 / Formal charge: 0
Others

5n49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8LW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N49
History
Create componentFeb 10, 2017
Initial releaseMay 3, 2017
External linksUniChem / ChemSpider / BindingDB / 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 3.385CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5)C3=O)N(C(=O)N2C)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5)C3=O)N(C(=O)N2C)C

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InChI

InChI 1.03InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3

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InChIKey

InChI 1.03WNTOXMAGPDYDCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

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PDB entries

Showing all 1 items

PDB-5n49:
BRPF2 in complex with Compound 7

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