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- ChemComp-9YE: 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YE
NameName: 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

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Chemical information

Composition
Formula: C23H25NO3 / Number of atoms: 52 / Formula weight: 363.45 / Formal charge: 0
Others

5omy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OMY
History
Create componentAug 2, 2017
Initial releaseDec 27, 2017
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(C)C)c4c13
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c3c1-c4c(cccc4OCC=C(C)C)C3=O)C(=O)CCC2

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H25NO3/c1-13(2)11-12-27-18-10-5-7-15-19(18)22-21(23(15)26)20-16(24(22)14(3)4)8-6-9-17(20)25/h5,7,10-11,14H,6,8-9,12H2,1-4H3

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InChIKey

InChI 1.03IGWUYWFNHIJBBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

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PDB entries

Showing all 3 items

PDB-5omy:
HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P

PDB-5oni:
LOW-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P

PDB-5ooi:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA') IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR 4P

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