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- ChemComp-2GJ: 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GJ
NameName: 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

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Chemical information

Composition
Formula: C26H31N3O5 / Number of atoms: 65 / Formula weight: 465.541 / Formal charge: 0
Others

2vci

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2GJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VCI
History
Create componentSep 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc3)CN4CCOCC4
CACTVS 3.341CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4

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SMILES CANONICAL

CACTVS 3.341CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4

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InChI

InChI 1.03InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)

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InChIKey

InChI 1.03NDAZATDQFDPQBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
OpenEye OEToolkits 1.5.05-(2,4-dihydroxy-5-propan-2-yl-phenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 4 items

PDB-2vci:
4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer

PDB-6cjs:
Candida albicans Hsp90 nucleotide binding domain in complex with AUY922

PDB-6lti:
HSP90 in complex with NVP-AUY922

PDB-7k9s:
Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with NVP-AUY922

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