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- ChemComp-FJ2: N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: FJ2
NameName: N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide

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Chemical information

Composition
Formula: C18H15ClN2O5 / Number of atoms: 41 / Formula weight: 374.775 / Formal charge: 0
Others

4lwe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LWE
History
Create componentAug 16, 2013
Initial releaseJul 30, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc3c(O)cc(O)c(c1noc(c1c2ccc(OC)cc2)NC(=O)C)c3
CACTVS 3.385COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.6CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.6CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C18H15ClN2O5/c1-9(22)20-18-16(10-3-5-11(25-2)6-4-10)17(21-26-18)12-7-13(19)15(24)8-14(12)23/h3-8,23-24H,1-2H3,(H,20,22)

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InChIKey

InChI 1.03ZPXWZHXHEMSPJU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
OpenEye OEToolkits 1.7.6N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4lwe:
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2

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