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- ChemComp-G8K: [2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: G8K
NameName: [2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone

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Chemical information

Composition
Formula: C21H19N3O4 / Number of atoms: 47 / Formula weight: 377.393 / Formal charge: 0
Others

6c7u
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G8K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C7U
History
Create componentJan 24, 2018
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)c2c[nH]c(n2)c3cccc4c3cc[nH]4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)c2c[nH]c(n2)c3cccc4c3cc[nH]4

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InChI

InChI 1.03InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)

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InChIKey

InChI 1.03WDMPGPZDSGODDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

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PDB-6o5m:
Tubulin-RB3_SLD-TTL in complex with compound 10bb

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