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- ChemComp-FXB: 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indol... -

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Basic information

EntryDatabase: PDB chemical components / ID: FXB
NameName: 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

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Chemical information

Composition
Formula: C21H21NO3 / Number of atoms: 46 / Formula weight: 335.396 / Formal charge: 0
Others

6hbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FXB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HBN
History
Create componentAug 11, 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 3.385CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O)CCC2

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SMILES CANONICAL

CACTVS 3.385CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O)CCC2

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InChI

InChI 1.03InChI=1S/C21H21NO3/c1-4-11-25-16-10-5-7-13-17(16)20-19(21(13)24)18-14(22(20)12(2)3)8-6-9-15(18)23/h4-5,7,10,12H,1,6,8-9,11H2,2-3H3

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InChIKey

InChI 1.03SPPQIWGQWJYZTO-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6hbn:
HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA/CSKN2A1 GENE PRODUCT) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27

PDB-6hmc:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27

PDB-6hme:
LOW-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA; CSNK2A1 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27

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