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- ChemComp-ONJ: (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4... -

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Basic information

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

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Chemical information

Composition
Formula: C23H21NO2S / Number of atoms: 48 / Formula weight: 375.483 / Formal charge: 0
Others

6pjs
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ONJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PJS
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 12.01c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O
CACTVS 3.385Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3

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InChI

InChI 1.03InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3

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InChIKey

InChI 1.03AXEQZLWHIYQNKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
OpenEye OEToolkits 2.0.71,3-dihydroisoindol-2-yl-[3-(3,4-dimethylphenyl)sulfanyl-4-oxidanyl-phenyl]methanone

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PDB-7lt0:
Hsp90a N-terminal inhibitor

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