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- ChemComp-I28: ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: I28
NameName: ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate

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Chemical information

Composition
Formula: C24H27NO4 / Number of atoms: 56 / Formula weight: 393.475 / Formal charge: 0
Others

4o9n
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I28 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O9N
History
Create componentJan 17, 2014
Initial releaseJul 5, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCC(C)CC4
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3

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InChIKey

InChI 1.03YDARBKORYFGQMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
OpenEye OEToolkits 1.7.6ethyl 4-[(4-methylpiperidin-1-yl)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate

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PDB entries

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PDB-5v3x:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1

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