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- ChemComp-FJ5: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylme... -

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Basic information

EntryDatabase: PDB chemical components / ID: FJ5
NameName: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide

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Chemical information

Composition
Formula: C27H31N3O5 / Number of atoms: 66 / Formula weight: 477.552 / Formal charge: 0
Others

4lwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FJ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LWH
History
Create componentAug 19, 2013
Initial releaseJul 30, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / ZINC / 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 12.01O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(cc3)CN4CCOCC4)C5CC5
CACTVS 3.385CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5

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InChI

InChI 1.03InChI=1S/C27H31N3O5/c1-16(2)20-13-21(23(32)14-22(20)31)25-24(27(35-29-25)28-26(33)19-7-8-19)18-5-3-17(4-6-18)15-30-9-11-34-12-10-30/h3-6,13-14,16,19,31-32H,7-12,15H2,1-2H3,(H,28,33)

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InChIKey

InChI 1.03HCEPAGMKRSAQJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6N-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-4lwh:
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5

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