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- ChemComp-871: 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 871
NameName: 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile
Synonyms: [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile

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Chemical information

Composition
Formula: C20H20N2O2 / Number of atoms: 44 / Formula weight: 320.385 / Formal charge: 0
Others

5uch

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 871 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UCH
History
Create componentJan 10, 2017
Modify nameJun 21, 2017
Initial releaseJan 10, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3
CACTVS 3.385CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2

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InChI

InChI 1.03InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3

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InChIKey

InChI 1.03BZEHHGZKLNMDRW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile
OpenEye OEToolkits 2.0.62-[4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-phenyl]ethanenitrile

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PDB entries

Showing all 1 items

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

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