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- ChemComp-8GR: (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8GR
NameName: (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

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Chemical information

Composition
Formula: C23H23N3O3 / Number of atoms: 52 / Formula weight: 389.447 / Formal charge: 0
Others

5vuc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8GR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VUC
History
Create componentJul 6, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4cccc5)C2=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4cccc5)/C2=O

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InChI

InChI 1.03InChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-

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InChIKey

InChI 1.03ZSHOEUJOJHPBFX-MTJSOVHGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{Z})-2-(1~{H}-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

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PDB entries

Showing all 1 items

PDB-5vuc:
Pim1 Kinase in complex with a benzofuranone inhibitor

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