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- ChemComp-ONG: {3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(... -

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Basic information

EntryDatabase: PDB chemical components / ID: ONG
NameName: {3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone

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Chemical information

Composition
Formula: C23H19NO4S / Number of atoms: 48 / Formula weight: 405.466 / Formal charge: 0
Others

6pjt
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ONG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PJT
History
Create componentJul 1, 2019
Initial releaseMar 3, 2021
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 12.01c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)=O)Cc4cccc5
CACTVS 3.385Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)O

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InChI

InChI 1.03InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2

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InChIKey

InChI 1.03GNTZGEZCMHJEGG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone
OpenEye OEToolkits 2.0.7[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-oxidanyl-phenyl]-(1,3-dihydroisoindol-2-yl)methanone

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PDB-7lsz:
Hsp90a N-terminal inhibitor

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