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- ChemComp-MYI: (5-methoxy-1H-indol-3-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MYI
NameName: (5-methoxy-1H-indol-3-yl)acetic acid / Synonyms: 5-methoxy-indole acetate

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Chemical information

Composition
Formula: C11H11NO3 / Number of atoms: 26 / Formula weight: 205.21 / Formal charge: 0
Others

3adu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MYI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ADU
History
Create componentFeb 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

CACTVS 3.352COc1ccc2[nH]cc(CC(O)=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)c(c[nH]2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.352COc1ccc2[nH]cc(CC(O)=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)c(c[nH]2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

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InChIKey

InChI 1.03COCNDHOPIHDTHK-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-3adu:
Human PPARgamma ligand-binding domain in complex with 5-methoxy-indole acetate

PDB-3adw:
Human PPARgamma ligand-binding domain in complex with 5-methoxy-indole acetate and 15-oxo-eicosatetraenoic acid

PDB-5rv3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162

PDB-7not:
Crystal structure of Mycobacterium tuberculosis ArgC in complex with nicotinamide adenine dinucleotide phosphate (NADP+) and 5-Methoxy-3-indoleacetic acid

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