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- ChemComp-2EQ: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2EQ
NameName: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

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Chemical information

Composition
Formula: C23H24ClN3O5 / Number of atoms: 56 / Formula weight: 457.907 / Formal charge: 0
Others

2vcj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2EQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VCJ
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 10.04Clc1cc(c(O)cc1O)c2onc(C(=O)NCC)c2c3ccc(cc3)CN4CCOCC4
CACTVS 3.341CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)CN4CCOCC4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)

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InChIKey

InChI 1.03APGOABVITLQCKW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

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

PDB-5nyi:
Crystal Structure of Hsp90-alpha N-Domain in complex with Resorcinol derivative

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