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- ChemComp-2B5: 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2B5
NameName: 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid

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Chemical information

Composition
Formula: C21H18N2O5 / Number of atoms: 46 / Formula weight: 378.378 / Formal charge: 0
Others

3le8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2B5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LE8
History
Create componentJan 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.352COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4ccccc4o3

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SMILES CANONICAL

CACTVS 3.352COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4ccccc4o3

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InChI

InChI 1.03InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)

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InChIKey

InChI 1.03CYMXZVQAGCGDHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[2-[(1-benzofuran-2-ylcarbonylamino)methyl]-5-methoxy-indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3le8:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid

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