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- ChemComp-MHD: 1-methyl-1H-indol-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: MHD
NameName: 1-methyl-1H-indol-3-ol

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Chemical information

Composition
Formula: C9H9NO / Number of atoms: 20 / Formula weight: 147.174 / Formal charge: 0
Others

4ljh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MHD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LJH
History
Create componentSep 4, 2013
Initial releaseOct 30, 2013
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Oc2c1ccccc1n(c2)C
CACTVS 3.385Cn1cc(O)c2ccccc12
OpenEye OEToolkits 1.7.6Cn1cc(c2c1cccc2)O

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SMILES CANONICAL

CACTVS 3.385Cn1cc(O)c2ccccc12
OpenEye OEToolkits 1.7.6Cn1cc(c2c1cccc2)O

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InChI

InChI 1.03InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-6,11H,1H3

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InChIKey

InChI 1.03CGLJIJABFUYKIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-1H-indol-3-ol
OpenEye OEToolkits 1.7.61-methylindol-3-ol

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PDB entries

Showing all 1 items

PDB-4ljh:
Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with 1-Methyl-3-indolyl-b-D-galactopyranoside at 1.45 A Resolution

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