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- ChemComp-J24: ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: J24
NameName: ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate

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Chemical information

Composition
Formula: C22H23NO5 / Number of atoms: 51 / Formula weight: 381.422 / Formal charge: 0
Others

4oa0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J24 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OA0
History
Create componentJan 17, 2014
Initial releaseJul 5, 2017
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

ACDLabs 12.01O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCOCC4
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3

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InChIKey

InChI 1.03OGXGATRCXHSTEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
OpenEye OEToolkits 1.7.6ethyl 4-(morpholin-4-ylmethyl)-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate

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PDB entries

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PDB-5v41:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5

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