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- ChemComp-V2C: methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: V2C
NameName: methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate

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Chemical information

Composition
Formula: C22H23ClN2O5 / Number of atoms: 53 / Formula weight: 430.881 / Formal charge: 0
Others

6asp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V2C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ASP
History
Create componentAug 28, 2017
Modify nameAug 29, 2017
Initial releaseApr 18, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3OCC)Cl
CACTVS 3.385CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC
OpenEye OEToolkits 2.0.6CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC
OpenEye OEToolkits 2.0.6CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC

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InChI

InChI 1.03InChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3

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InChIKey

InChI 1.03ZPXKRKAPYWMXER-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6asp:
Structure of Grp94 with methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate, a Grp94-selective inhibitor and promising therapeutic lead for treating myocilin-associated glaucoma

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