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- ChemComp-KU3: (5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: KU3
NameName: (5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone
Synonyms: (5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone

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Chemical information

Composition
Formula: C19H17FN2O3 / Number of atoms: 42 / Formula weight: 340.348 / Formal charge: 0
Others

5ucj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UCJ
History
Create componentJan 10, 2017
Modify nameAug 9, 2017
Initial releaseJan 10, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)c(O)c4c3onc4
CACTVS 3.385CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F

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InChI

InChI 1.03InChI=1S/C19H17FN2O3/c1-10(2)14-6-15(17(23)16-7-21-25-18(14)16)19(24)22-8-11-3-4-13(20)5-12(11)9-22/h3-7,10,23H,8-9H2,1-2H3

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InChIKey

InChI 1.03XKVXUSFQFBIYEQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone
OpenEye OEToolkits 2.0.6(5-fluoranyl-1,3-dihydroisoindol-2-yl)-(4-oxidanyl-7-propan-2-yl-1,2-benzoxazol-5-yl)methanone

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PDB entries

Showing all 1 items

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

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