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- ChemComp-6C0: methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6C0
NameName: methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate

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Chemical information

Composition
Formula: C18H16Cl2N2O5 / Number of atoms: 43 / Formula weight: 411.236 / Formal charge: 0
Others

5in9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6C0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IN9
History
Create componentMar 8, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
OpenEye OEToolkits 2.0.4COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
OpenEye OEToolkits 2.0.4COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O

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InChI

InChI 1.03InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3

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InChIKey

InChI 1.03HIYQDMHJUHUDDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
OpenEye OEToolkits 2.0.4methyl 3-chloranyl-2-[2-[1-[(5-chloranylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-bis(oxidanyl)benzoate

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PDB entries

Showing all 1 items

PDB-5in9:
Crystal structure of Grp94 bound to methyl 3-chloro-2-(2-(1-((5-chlorofuran-2-yl)methyl)-1H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate, an inhibitor based on the BnIm and Radamide scaffolds.

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