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- ChemComp-7IJ: 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IJ
NameName: 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one

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Chemical information

Composition
Formula: C21H19NO5 / Number of atoms: 46 / Formula weight: 365.379 / Formal charge: 0
Others

7vjt

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VJT
History
Create componentOct 5, 2021
Initial releaseSep 28, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OC(=O)c3c2oc4c3c(c(cc4)O)CN5CCCCC5

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OC(=O)c3c2oc4c3c(c(cc4)O)CN5CCCCC5

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InChI

InChI 1.03InChI=1S/C21H19NO5/c23-12-4-5-13-17(10-12)27-21(25)19-18-14(11-22-8-2-1-3-9-22)15(24)6-7-16(18)26-20(13)19/h4-7,10,23-24H,1-3,8-9,11H2

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InChIKey

InChI 1.03SORWCEYAEWEEFV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vjt:
Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8

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