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- ChemComp-GDW: 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: GDW
NameName: 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

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Chemical information

Composition
Formula: C21H24N2O2 / Number of atoms: 49 / Formula weight: 336.427 / Formal charge: 0
Others

6hmd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GDW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HMD
History
Create componentSep 12, 2018
Initial releaseMar 27, 2019
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 3.385CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13
OpenEye OEToolkits 2.0.6CCN(CC)CCn1c2c(c3c1-c4ccccc4C3=O)C(=O)CCC2

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13
OpenEye OEToolkits 2.0.6CCN(CC)CCn1c2c(c3c1-c4ccccc4C3=O)C(=O)CCC2

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InChI

InChI 1.03InChI=1S/C21H24N2O2/c1-3-22(4-2)12-13-23-16-10-7-11-17(24)18(16)19-20(23)14-8-5-6-9-15(14)21(19)25/h5-6,8-9H,3-4,7,10-13H2,1-2H3

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InChIKey

InChI 1.03YOZDJVVFWHDNEK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hmd:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR AR18

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