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- ChemComp-BZ3: 5-methoxy-1H-indole -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ3
NameName: 5-methoxy-1H-indole

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Chemical information

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

3img

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IMG
History
Create componentAug 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / NMRShiftDB / 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 11.02O(c1cc2c(cc1)ncc2)C
CACTVS 3.352COc1ccc2[nH]ccc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc[nH]2

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SMILES CANONICAL

CACTVS 3.352COc1ccc2[nH]ccc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc[nH]2

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InChI

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

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InChIKey

InChI 1.03DWAQDRSOVMLGRQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.025-methoxy-1H-indole
OpenEye OEToolkits 1.6.15-methoxy-1H-indole

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PDB entries

Showing all 2 items

PDB-3imc:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol

PDB-3img:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid

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