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- ChemComp-RDA: METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXO... -

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Basic information

EntryDatabase: PDB chemical components / ID: RDA
NameName: methyl 3-chloro-2-{3-[(2,5-dihydroxy-4-methoxyphenyl)amino]-3-oxopropyl}-4,6-dihydroxybenzoate

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Chemical information

Composition
Formula: C18H18ClNO8 / Number of atoms: 46 / Formula weight: 411.79 / Formal charge: 0
Others

2fxs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RDA / Model coordinates PDB-ID: 2FXS
History
Create componentFeb 16, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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 10.04Clc1c(c(c(O)cc1O)C(=O)OC)CCC(=O)Nc2cc(O)c(OC)cc2O
CACTVS 3.341COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
OpenEye OEToolkits 1.5.0COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
OpenEye OEToolkits 1.5.0COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)

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InChIKey

InChI 1.03GUVWEHNRWHNDRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 3-chloro-2-{3-[(2,5-dihydroxy-4-methoxyphenyl)amino]-3-oxopropyl}-4,6-dihydroxybenzoate
OpenEye OEToolkits 1.5.0methyl 3-chloro-2-[3-[(2,5-dihydroxy-4-methoxy-phenyl)amino]-3-oxo-propyl]-4,6-dihydroxy-benzoate

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PDB entries

Showing all 2 items

PDB-2fxs:
Yeast HSP82 in complex with the novel HSP90 Inhibitor Radamide

PDB-2gfd:
GRP94 in complex with the novel HSP90 Inhibitor Radamide

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