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- ChemComp-874: (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 874
NameName: (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone
Synonyms: (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone

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Chemical information

Composition
Formula: C19H21NO4 / Number of atoms: 45 / Formula weight: 327.374 / Formal charge: 0
Others

5uci

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 874 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UCI
History
Create componentJan 10, 2017
Modify nameJul 10, 2017
Initial releaseJan 3, 2018
Modify synonymsMar 13, 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 12.01C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O)C(C)C)=O
CACTVS 3.385CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2

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InChI

InChI 1.03InChI=1S/C19H21NO4/c1-11(2)14-7-15(18(23)16(10-21)17(14)22)19(24)20-8-12-5-3-4-6-13(12)9-20/h3-7,11,21-23H,8-10H2,1-2H3

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InChIKey

InChI 1.03IODZYBOPABZETN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone
OpenEye OEToolkits 2.0.61,3-dihydroisoindol-2-yl-[3-(hydroxymethyl)-2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]methanone

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PDB entries

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PDB-5uci:
Hsp90b N-terminal domain with inhibitors

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