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- ChemComp-G9K: [2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9K
NameName: [2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone

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Chemical information

Composition
Formula: C21H15N3O4 / Number of atoms: 43 / Formula weight: 373.362 / Formal charge: 0
Others

6d88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D88
History
Create componentApr 27, 2018
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O
CACTVS 3.385COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.6COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[nH]c5c4cccc5

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.6COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[nH]c5c4cccc5

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InChI

InChI 1.03InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)

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InChIKey

InChI 1.03MUEAWGZGNIDGNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
OpenEye OEToolkits 2.0.6[2-(1~{H}-indol-3-yl)-1~{H}-imidazol-4-yl]-(5-methoxy-1,4-benzodioxin-7-yl)methanone

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PDB entries

Showing all 1 items

PDB-6d88:
Tubulin-RB3_SLD-TTL in complex with compound 13f

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