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

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Basic information

EntryDatabase: PDB chemical components / ID: KUM
NameName: [2-(1H-indol-3-yl)-1H-imidazol-5-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

6c47
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C47
History
Create componentJan 17, 2018
Initial releaseJul 10, 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

ACDLabs 12.01c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4

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InChI

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

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InChIKey

InChI 1.03WQGVHOVEXMOLOK-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

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PDB-6o61:
Tubulin-RB3_SLD-TTL in complex with compound ABI-231

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