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- ChemComp-QW9: [2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: QW9
NameName: [2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone

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Chemical information

Composition
Formula: C22H21N3O4 / Number of atoms: 50 / Formula weight: 391.42 / Formal charge: 0
Others

6c4b
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C4B
History
Create componentJan 17, 2018
Initial releaseJul 10, 2019
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 12.01c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3c(cccc3nc4)C)OC)OC
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
OpenEye OEToolkits 2.0.6Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
OpenEye OEToolkits 2.0.6Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C22H21N3O4/c1-12-6-5-7-15-19(12)14(10-23-15)22-24-11-16(25-22)20(26)13-8-17(27-2)21(29-4)18(9-13)28-3/h5-11,23H,1-4H3,(H,24,25)

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InChIKey

InChI 1.03PDOCIQUPMPPJRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits 2.0.6[2-(4-methyl-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-6o5n:
Tubulin-RB3_SLD-TTL in complex with compound 10ab

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