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- ChemComp-7KY: methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KY
NameName: methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate

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Chemical information

Composition
Formula: C20H18BrClN2O4 / Number of atoms: 46 / Formula weight: 465.725 / Formal charge: 0
Others

5ttz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TTZ
History
Create componentNov 7, 2016
Initial releaseJan 10, 2018
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 12.01COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O

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InChI

InChI 1.03InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3

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InChIKey

InChI 1.03FHDUIAYTJZAXNW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
OpenEye OEToolkits 2.0.6methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloranyl-4,6-bis(oxidanyl)benzoate

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PDB entries

Showing all 1 items

PDB-5ttz:
Crystal structure of Grp94 bound to isoform-selective inhibitor methyl 2-(2-(1-(4-bromobenzyl)-1H-imidazol-2-yl)ethyl)-3-chloro-4,6-dihydroxybenzoate

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