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- ChemComp-RDE: 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: RDE
NameName: 2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate

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Chemical information

Composition
Formula: C18H20ClNO7 / Number of atoms: 47 / Formula weight: 397.807 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RDE
History
Create componentJun 29, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / 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 10.04Clc1cc(c(O)cc1O)C(=O)OCCc2c(OC)c(N)cc(OC)c2OC
CACTVS 3.341COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1OC)CCOC(=O)c2cc(c(cc2O)O)Cl)OC)N

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InChI

InChI 1.03InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3

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InChIKey

InChI 1.03DFYGLJKFZQGYPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate
OpenEye OEToolkits 1.5.02-(3-amino-2,5,6-trimethoxy-phenyl)ethyl 5-chloro-2,4-dihydroxy-benzoate

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PDB entries

Showing all 2 items

PDB-1zwh:
Yeast Hsp82 in complex with the novel Hsp90 inhibitor Radester amine

PDB-2fyp:
GRP94 in complex with the novel HSP90 Inhibitor Radester amine

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